cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

C30H28F3N3O2 — CID 123302416

IUPACcyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C[C@]3(C(=O)C4CC4)CCNC3)cc2)cc1
InChIInChI=1S/C30H28F3N3O2/c1-38-24-11-8-20(9-12-24)19-2-6-22(7-3-19)28-35-25-16-23(30(31,32)33)10-13-26(25)36(28)18-29(14-15-34-17-29)27(37)21-4-5-21/h2-3,6-13,16,21,34H,4-5,14-15,17-18H2,1H3/t29-/m0/s1
InChIKeyQKRQZBFURSODOY-LJAQVGFWSA-N
MW519.57 g/mol
LogP6.36
Rot. Bonds7

About cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 123302416) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
PubChem CID123302416
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C[C@]3(C(=O)C4CC4)CCNC3)cc2)cc1
InChIInChI=1S/C30H28F3N3O2/c1-38-24-11-8-20(9-12-24)19-2-6-22(7-3-19)28-35-25-16-23(30(31,32)33)10-13-26(25)36(28)18-29(14-15-34-17-29)27(37)21-4-5-21/h2-3,6-13,16,21,34H,4-5,14-15,17-18H2,1H3/t29-/m0/s1
InChIKeyQKRQZBFURSODOY-LJAQVGFWSA-N
XLogP6.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
CID 123721375
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
CID 123286009
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(1H-indazol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
CID 123632383
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
CID 123797615
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
cyclopropyl-[(3R)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579852
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
3-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,5-a]benzimidazol-1-one
CID 121471696

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (CID 123302416) is cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is COc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C[C@]3(C(=O)C4CC4)CCNC3)cc2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The InChIKey is QKRQZBFURSODOY-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-38-24-11-8-20(9-12-24)19-2-6-22(7-3-19)28-35-25-16-23(30(31,32)33)10-13-26(25)36(28)18-29(14-15-34-17-29)27(37)21-4-5-21/h2-3,6-13,16,21,34H,4-5,14-15,17-18H2,1H3/t29-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 519.57 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 123302416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).