[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone

C27H22ClF4N3O — CID 72695098

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2ccccc2F)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C27H22ClF4N3O/c1-15-8-9-16(17-6-3-4-7-21(17)29)18(12-15)24(36)35-11-5-10-26(35,2)25-33-22-13-19(27(30,31)32)20(28)14-23(22)34-25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyXYCKHVGUGDRECK-SANMLTNESA-N
MW515.94 g/mol
LogP7.50
Rot. Bonds3

About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 72695098) has the molecular formula C27H22ClF4N3O and a molecular weight of 515.94 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
PubChem CID72695098
Molecular FormulaC27H22ClF4N3O
Molecular Weight515.94 g/mol
Exact Mass515.14
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
SMILESCc1ccc(-c2ccccc2F)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C27H22ClF4N3O/c1-15-8-9-16(17-6-3-4-7-21(17)29)18(12-15)24(36)35-11-5-10-26(35,2)25-33-22-13-19(27(30,31)32)20(28)14-23(22)34-25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyXYCKHVGUGDRECK-SANMLTNESA-N
XLogP7.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-Chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 12997805
1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 66981446
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-propylisoindoline-4-carboxamide
CID 12005165
4-(5,6-Dichlorobenzimidazol-2-yl)-n-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 9804230
4-(5-Chlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-benzamide
CID 9845284
4-(2-Chlorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 12997800
4-(2,6-Dichlorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 12997802
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 118736138
CID 121399265
CID 121399265
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
CID 121399308
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122192970
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122192971

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone (CID 72695098) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2ccccc2F)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is XYCKHVGUGDRECK-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClF4N3O/c1-15-8-9-16(17-6-3-4-7-21(17)29)18(12-15)24(36)35-11-5-10-26(35,2)25-33-22-13-19(27(30,31)32)20(28)14-23(22)34-25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,33,34)/t26-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 515.94 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72695098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).