[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone

C31H26F3N3O2 — CID 123679312

IUPAC[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ccoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1
InChIInChI=1S/C31H26F3N3O2/c32-31(33,34)24-9-10-26-25(16-24)36-29(37(26)18-30(12-13-35-17-30)28(38)21-4-5-21)22-6-1-19(2-7-22)23-8-3-20-11-14-39-27(20)15-23/h1-3,6-11,14-16,21,35H,4-5,12-13,17-18H2/t30-/m0/s1
InChIKeyGEKWEOLEFWXVCF-PMERELPUSA-N
MW529.56 g/mol
LogP7.09
Rot. Bonds6

About [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone

[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (PubChem CID 123679312) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
PubChem CID123679312
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ccoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1
InChIInChI=1S/C31H26F3N3O2/c32-31(33,34)24-9-10-26-25(16-24)36-29(37(26)18-30(12-13-35-17-30)28(38)21-4-5-21)22-6-1-19(2-7-22)23-8-3-20-11-14-39-27(20)15-23/h1-3,6-11,14-16,21,35H,4-5,12-13,17-18H2/t30-/m0/s1
InChIKeyGEKWEOLEFWXVCF-PMERELPUSA-N
XLogP7.09
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-ethyl-N-[2-(furan-2-yl)ethyl]benzimidazol-2-amine
CID 168281815
1-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazole
CID 162671761
1H-Benzimidazole-5-carboxamide, 1-cyclohexyl-2-(3-furanyl)-N-[2,2,2-trifluoro-1-[(4-hydroxyphenyl)methyl]ethyl]-
CID 490775
3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]propanamide
CID 45239314
2-[1-(4-ethoxyphenyl)ethyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10099228
3-[(4-Fluorophenyl)methyl]-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 54109240
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]ethanone
CID 58408122
2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 58874477
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579556
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579557
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579649
[(3R)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579650

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (CID 123679312) is [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ccoc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1.
What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The InChIKey is GEKWEOLEFWXVCF-PMERELPUSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c32-31(33,34)24-9-10-26-25(16-24)36-29(37(26)18-30(12-13-35-17-30)28(38)21-4-5-21)22-6-1-19(2-7-22)23-8-3-20-11-14-39-27(20)15-23/h1-3,6-11,14-16,21,35H,4-5,12-13,17-18H2/t30-/m0/s1.
What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone has a molecular weight of 529.56 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).