4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile

C113H151F6N15 — CID 158537152

IUPAC4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2C)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2[N+]#[C-])CC1.[C-]#[N+]CC1(C(C)C)CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/2C19H25F3N2.2C19H25N3.C19H28N2.C18H23N3/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)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)19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-8-6-7-9-17(16)21-5;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-16-8-6-7-9-17(16)14-21-12-10-19(11-13-21,15-20-5)18(2,3)4;1-15(2)18(14-20-3)7-9-21(10-8-18)13-17-6-4-5-16(11-17)12-19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;6-9H,10-15H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-4H3;4-6,11,15H,7-10,13-14H2,1-2H3
InChIKeyHOBROHPSGHREKT-UHFFFAOYSA-N
MW1833.54 g/mol
LogP27.66
Rot. Bonds19

About 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile

4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile (PubChem CID 158537152) has the molecular formula C113H151F6N15 and a molecular weight of 1833.54 g/mol. Its IUPAC name is 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile
PubChem CID158537152
Molecular FormulaC113H151F6N15
Molecular Weight1833.54 g/mol
Exact Mass1832.22
IUPAC Name4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2C)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2[N+]#[C-])CC1.[C-]#[N+]CC1(C(C)C)CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/2C19H25F3N2.2C19H25N3.C19H28N2.C18H23N3/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)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)19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-8-6-7-9-17(16)21-5;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-16-8-6-7-9-17(16)14-21-12-10-19(11-13-21,15-20-5)18(2,3)4;1-15(2)18(14-20-3)7-9-21(10-8-18)13-17-6-4-5-16(11-17)12-19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;6-9H,10-15H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-4H3;4-6,11,15H,7-10,13-14H2,1-2H3
InChIKeyHOBROHPSGHREKT-UHFFFAOYSA-N
XLogP27.66
TPSA97.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001833.54
LogP ≤ 527.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile (CID 158537152) is 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C#N)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2C)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2[N+]#[C-])CC1.[C-]#[N+]CC1(C(C)C)CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile?
The InChIKey is HOBROHPSGHREKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25F3N2.2C19H25N3.C19H28N2.C18H23N3/c1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-5-7-16(8-6-15)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)19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-8-6-7-9-17(16)21-5;1-18(2,3)19(15-21-4)9-11-22(12-10-19)14-17-7-5-16(13-20)6-8-17;1-16-8-6-7-9-17(16)14-21-12-10-19(11-13-21,15-20-5)18(2,3)4;1-15(2)18(14-20-3)7-9-21(10-8-18)13-17-6-4-5-16(11-17)12-19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;6-9H,10-15H2,1-3H3;5-8H,9-12,14-15H2,1-3H3;6-9H,10-15H2,1-4H3;4-6,11,15H,7-10,13-14H2,1-2H3.
What are the key properties of 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile?
4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile has a molecular weight of 1833.54 g/mol, XLogP of 27.66, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidine;4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]benzonitrile;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;3-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158537152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).