2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide

C28H34ClF2N3OS — CID 68727080

IUPAC2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)C1(CSc2ccc(F)cc2)Nc2cc(F)c(Cl)cc2N1
InChIInChI=1S/C28H34ClF2N3OS/c29-22-15-24-25(16-23(22)31)34-28(33-24,17-36-21-13-11-19(30)12-14-21)26(18-7-3-1-4-8-18)27(35)32-20-9-5-2-6-10-20/h11-16,18,20,26,33-34H,1-10,17H2,(H,32,35)
InChIKeyJEWRCZOWDKKITC-UHFFFAOYSA-N
MW534.12 g/mol
LogP7.59
Rot. Bonds7

About 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide

2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide (PubChem CID 68727080) has the molecular formula C28H34ClF2N3OS and a molecular weight of 534.12 g/mol. Its IUPAC name is 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
PubChem CID68727080
Molecular FormulaC28H34ClF2N3OS
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)C1(CSc2ccc(F)cc2)Nc2cc(F)c(Cl)cc2N1
InChIInChI=1S/C28H34ClF2N3OS/c29-22-15-24-25(16-23(22)31)34-28(33-24,17-36-21-13-11-19(30)12-14-21)26(18-7-3-1-4-8-18)27(35)32-20-9-5-2-6-10-20/h11-16,18,20,26,33-34H,1-10,17H2,(H,32,35)
InChIKeyJEWRCZOWDKKITC-UHFFFAOYSA-N
XLogP7.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.12
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68887472
N,2-dicyclohexyl-2-[5,6-difluoro-2-(2-phenylethyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68730718
2-[2-(4-chloro-3-fluorophenyl)-5-methoxy-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexyl-N-cyclopentylacetamide
CID 68885781
N,2-dicyclohexyl-2-[2-[(2,3-dimethylphenoxy)methyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68728815
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide
CID 68889730
2-(3-chloro-4-fluorophenyl)sulfanyl-N-cycloheptylacetamide
CID 29479561
N,2-dicyclohexyl-2-(2-naphthalen-2-yl-1,3-dihydrobenzimidazol-2-yl)acetamide
CID 68887043
4-[[2-cyclohexyl-2-[5,6-difluoro-2-(4-methylphenyl)-1,3-dihydrobenzimidazol-2-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68730093
2-chloro-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 62224247
2-[2-(4-chlorophenyl)-1,3-dihydrobenzimidazol-2-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
CID 68888846
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
2-[2-(3-chloro-4-methoxyphenyl)-5-methoxy-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclopentylacetamide
CID 68886346

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide?
The IUPAC name of 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide (CID 68727080) is 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide.
What is the SMILES notation for 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide?
The canonical SMILES for 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide is O=C(NC1CCCCC1)C(C1CCCCC1)C1(CSc2ccc(F)cc2)Nc2cc(F)c(Cl)cc2N1.
What is the InChIKey of 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide?
The InChIKey is JEWRCZOWDKKITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N3OS/c29-22-15-24-25(16-23(22)31)34-28(33-24,17-36-21-13-11-19(30)12-14-21)26(18-7-3-1-4-8-18)27(35)32-20-9-5-2-6-10-20/h11-16,18,20,26,33-34H,1-10,17H2,(H,32,35).
What are the key properties of 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide?
2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide has a molecular weight of 534.12 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dihydrobenzimidazol-2-yl]-N,2-dicyclohexylacetamide is sourced from PubChem (CID 68727080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).