4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine

C114H159F6N13O6S5 — CID 161168721

IUPAC4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/2C19H25F3N2S.C19H25N3.3C19H28N2O2S/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)25-19(20,21)22;1-17(2,3)18(14-23-4)8-10-24(11-9-18)13-15-6-5-7-16(12-15)25-19(20,21)22;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3
InChIKeyUQWYAOPYHGZPEO-UHFFFAOYSA-N
MW2081.93 g/mol
LogP26.71
Rot. Bonds23

About 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine

4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine (PubChem CID 161168721) has the molecular formula C114H159F6N13O6S5 and a molecular weight of 2081.93 g/mol. Its IUPAC name is 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
PubChem CID161168721
Molecular FormulaC114H159F6N13O6S5
Molecular Weight2081.93 g/mol
Exact Mass2080.10
IUPAC Name4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/2C19H25F3N2S.C19H25N3.3C19H28N2O2S/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)25-19(20,21)22;1-17(2,3)18(14-23-4)8-10-24(11-9-18)13-15-6-5-7-16(12-15)25-19(20,21)22;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3
InChIKeyUQWYAOPYHGZPEO-UHFFFAOYSA-N
XLogP26.71
TPSA171.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.93
LogP ≤ 526.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine with MolForge

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Related Compounds

4-(3,5-Dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;4-(3,5-dimethylphenyl)sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 157368767
4-(3,5-Dimethylphenyl)sulfanyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile;3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(morpholin-4-ylmethyl)benzonitrile;4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanyl-3-(thiomorpholin-4-ylmethyl)benzonitrile
CID 158683406
4-Tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
CID 161056448
4-Tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine
CID 161347871

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine (CID 161168721) is 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(SC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(SC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
The InChIKey is UQWYAOPYHGZPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25F3N2S.C19H25N3.3C19H28N2O2S/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)25-19(20,21)22;1-17(2,3)18(14-23-4)8-10-24(11-9-18)13-15-6-5-7-16(12-15)25-19(20,21)22;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-6-8-17(9-7-16)24(5,22)23;1-18(2,3)19(15-20-4)9-11-21(12-10-19)14-16-7-6-8-17(13-16)24(5,22)23;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)24(5,22)23/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-3,5H3;6-8,13H,9-12,14-15H2,1-3,5H3;6-9H,10-15H2,1-3,5H3.
What are the key properties of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine?
4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine has a molecular weight of 2081.93 g/mol, XLogP of 26.71, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine is sourced from PubChem (CID 161168721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).