[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone

C28H24ClF4N3O2 — CID 118127129

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCOc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H24ClF4N3O2/c1-15-19(29)9-10-20-24(15)35-26(34-20)27(2)12-5-13-36(27)25(37)22-18(8-11-21(38-3)23(22)30)16-6-4-7-17(14-16)28(31,32)33/h4,6-11,14H,5,12-13H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyFXRZHZWBUBRWGW-MHZLTWQESA-N
MW545.96 g/mol
LogP7.51
Rot. Bonds4

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 118127129) has the molecular formula C28H24ClF4N3O2 and a molecular weight of 545.96 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID118127129
Molecular FormulaC28H24ClF4N3O2
Molecular Weight545.96 g/mol
Exact Mass545.15
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCOc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C28H24ClF4N3O2/c1-15-19(29)9-10-20-24(15)35-26(34-20)27(2)12-5-13-36(27)25(37)22-18(8-11-21(38-3)23(22)30)16-6-4-7-17(14-16)28(31,32)33/h4,6-11,14H,5,12-13H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyFXRZHZWBUBRWGW-MHZLTWQESA-N
XLogP7.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.96
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone (CID 118127129) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone is COc1ccc(-c2cccc(C(F)(F)F)c2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1F.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is FXRZHZWBUBRWGW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24ClF4N3O2/c1-15-19(29)9-10-20-24(15)35-26(34-20)27(2)12-5-13-36(27)25(37)22-18(8-11-21(38-3)23(22)30)16-6-4-7-17(14-16)28(31,32)33/h4,6-11,14H,5,12-13H2,1-3H3,(H,34,35)/t27-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 545.96 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 118127129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).