1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine

C113H158BrF9N14O7S2 — CID 157334800

IUPAC1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/3C19H25F3N2O.2C19H29N3O2S.C18H25BrN2/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;1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-7-5-6-8-16(15)25-19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-6-8-17(9-7-16)21-25(5,23)24;1-18(2,3)19(15-20-4)9-11-22(12-10-19)14-16-7-6-8-17(13-16)21-25(5,23)24;1-17(2,3)18(14-20-4)9-11-21(12-10-18)13-15-7-5-6-8-16(15)19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-14H2,1-3H3;6-9,21H,10-15H2,1-3,5H3;6-8,13,21H,9-12,14-15H2,1-3,5H3;5-8H,9-14H2,1-3H3
InChIKeyBFSGCZNEGLMGJR-UHFFFAOYSA-N
MW2139.62 g/mol
LogP27.61
Rot. Bonds25

About 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine

1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine (PubChem CID 157334800) has the molecular formula C113H158BrF9N14O7S2 and a molecular weight of 2139.62 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
PubChem CID157334800
Molecular FormulaC113H158BrF9N14O7S2
Molecular Weight2139.62 g/mol
Exact Mass2137.09
IUPAC Name1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/3C19H25F3N2O.2C19H29N3O2S.C18H25BrN2/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;1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-7-5-6-8-16(15)25-19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-6-8-17(9-7-16)21-25(5,23)24;1-18(2,3)19(15-20-4)9-11-22(12-10-19)14-16-7-6-8-17(13-16)21-25(5,23)24;1-17(2,3)18(14-20-4)9-11-21(12-10-18)13-15-7-5-6-8-16(15)19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-14H2,1-3H3;6-9,21H,10-15H2,1-3,5H3;6-8,13,21H,9-12,14-15H2,1-3,5H3;5-8H,9-14H2,1-3H3
InChIKeyBFSGCZNEGLMGJR-UHFFFAOYSA-N
XLogP27.61
TPSA165.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002139.62
LogP ≤ 527.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine with MolForge

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Related Compounds

4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine
CID 159123488
4-tert-butyl-1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-3H-indole;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzenesulfonamide;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 159193727
1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91921752
4-(methanesulfonamido)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 41479006
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
N-[3-[[4-(2-aminoethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 174728615
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
N-(4-tert-butylphenyl)-4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 50914406
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 67037713
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 67037712

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine (CID 157334800) is 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(NS(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(NS(C)(=O)=O)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The InChIKey is BFSGCZNEGLMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H25F3N2O.2C19H29N3O2S.C18H25BrN2/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;1-17(2,3)18(14-23-4)9-11-24(12-10-18)13-15-7-5-6-8-16(15)25-19(20,21)22;1-18(2,3)19(15-20-4)10-12-22(13-11-19)14-16-6-8-17(9-7-16)21-25(5,23)24;1-18(2,3)19(15-20-4)9-11-22(12-10-19)14-16-7-6-8-17(13-16)21-25(5,23)24;1-17(2,3)18(14-20-4)9-11-21(12-10-18)13-15-7-5-6-8-16(15)19/h5-8H,9-14H2,1-3H3;5-7,12H,8-11,13-14H2,1-3H3;5-8H,9-14H2,1-3H3;6-9,21H,10-15H2,1-3,5H3;6-8,13,21H,9-12,14-15H2,1-3,5H3;5-8H,9-14H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine has a molecular weight of 2139.62 g/mol, XLogP of 27.61, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine is sourced from PubChem (CID 157334800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).