(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid

C49H69F4N7O7S2 — CID 162060534

IUPAC(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)ccc2n1CC1CCC(F)(F)CC1.CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C25H36F2N4O3S.C24H33F2N3O4S/c1-24(2,3)23-29-20-14-19(35(33,34)30-13-5-6-18(16-30)22(32)28-4)7-8-21(20)31(23)15-17-9-11-25(26,27)12-10-17;1-23(2,3)22-27-19-13-18(34(32,33)28-12-4-5-17(15-28)21(30)31)6-7-20(19)29(22)14-16-8-10-24(25,26)11-9-16/h7-8,14,17-18H,5-6,9-13,15-16H2,1-4H3,(H,28,32);6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,30,31)/t18-;17-/m00/s1
InChIKeyYZTVXBIHZAQIJR-NRYUZRROSA-N
MW1008.26 g/mol
LogP8.95
Rot. Bonds10

About (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 162060534) has the molecular formula C49H69F4N7O7S2 and a molecular weight of 1008.26 g/mol. Its IUPAC name is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID162060534
Molecular FormulaC49H69F4N7O7S2
Molecular Weight1008.26 g/mol
Exact Mass1007.46
IUPAC Name(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)ccc2n1CC1CCC(F)(F)CC1.CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1
InChIInChI=1S/C25H36F2N4O3S.C24H33F2N3O4S/c1-24(2,3)23-29-20-14-19(35(33,34)30-13-5-6-18(16-30)22(32)28-4)7-8-21(20)31(23)15-17-9-11-25(26,27)12-10-17;1-23(2,3)22-27-19-13-18(34(32,33)28-12-4-5-17(15-28)21(30)31)6-7-20(19)29(22)14-16-8-10-24(25,26)11-9-16/h7-8,14,17-18H,5-6,9-13,15-16H2,1-4H3,(H,28,32);6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,30,31)/t18-;17-/m00/s1
InChIKeyYZTVXBIHZAQIJR-NRYUZRROSA-N
XLogP8.95
TPSA176.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.26
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
CID 158413682
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide
CID 162174140
3-amino-2-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyliminomethyl]prop-2-enoic acid
CID 146951315
tert-butyl N-[1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylazetidin-3-yl]carbamate;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride
CID 158845407
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
CID 159831875
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 158115430
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid (CID 162060534) is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid is CC(C)(C)c1nc2cc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)ccc2n1CC1CCC(F)(F)CC1.CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C1.
What is the InChIKey of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is YZTVXBIHZAQIJR-NRYUZRROSA-N. The full InChI is InChI=1S/C25H36F2N4O3S.C24H33F2N3O4S/c1-24(2,3)23-29-20-14-19(35(33,34)30-13-5-6-18(16-30)22(32)28-4)7-8-21(20)31(23)15-17-9-11-25(26,27)12-10-17;1-23(2,3)22-27-19-13-18(34(32,33)28-12-4-5-17(15-28)21(30)31)6-7-20(19)29(22)14-16-8-10-24(25,26)11-9-16/h7-8,14,17-18H,5-6,9-13,15-16H2,1-4H3,(H,28,32);6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3,(H,30,31)/t18-;17-/m00/s1.
What are the key properties of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid?
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 1008.26 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162060534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).