1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C53H68F4N8O5S — CID 158100604

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H35F2N5O2S.C25H33F2N3O3/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26;1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36);4-5,14,16-17H,6-13,15H2,1-3H3,(H,32,33)
InChIKeyFPFDFPSMZPLJMZ-UHFFFAOYSA-N
MW1005.24 g/mol
LogP11.20
Rot. Bonds9

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 158100604) has the molecular formula C53H68F4N8O5S and a molecular weight of 1005.24 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID158100604
Molecular FormulaC53H68F4N8O5S
Molecular Weight1005.24 g/mol
Exact Mass1004.50
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H35F2N5O2S.C25H33F2N3O3/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26;1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36);4-5,14,16-17H,6-13,15H2,1-3H3,(H,32,33)
InChIKeyFPFDFPSMZPLJMZ-UHFFFAOYSA-N
XLogP11.20
TPSA155.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.24
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid
CID 160883714
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
CID 163923547
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 24872097
(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
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 158100604) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1.CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is FPFDFPSMZPLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O2S.C25H33F2N3O3/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26;1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36);4-5,14,16-17H,6-13,15H2,1-3H3,(H,32,33).
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 1005.24 g/mol, XLogP of 11.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 158100604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).