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

C31H26F3N3O2 — CID 123366624

IUPAC[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1
InChIInChI=1S/C31H26F3N3O2/c32-31(33,34)24-8-9-25-26(16-24)37(18-30(12-13-35-17-30)28(38)20-3-4-20)29(36-25)21-5-1-19(2-6-21)22-7-10-27-23(15-22)11-14-39-27/h1-2,5-11,14-16,20,35H,3-4,12-13,17-18H2/t30-/m0/s1
InChIKeyBTLWPZBTMRTNHK-PMERELPUSA-N
MW529.56 g/mol
LogP7.09
Rot. Bonds6

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

[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (PubChem CID 123366624) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
PubChem CID123366624
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1
InChIInChI=1S/C31H26F3N3O2/c32-31(33,34)24-8-9-25-26(16-24)37(18-30(12-13-35-17-30)28(38)20-3-4-20)29(36-25)21-5-1-19(2-6-21)22-7-10-27-23(15-22)11-14-39-27/h1-2,5-11,14-16,20,35H,3-4,12-13,17-18H2/t30-/m0/s1
InChIKeyBTLWPZBTMRTNHK-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

2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
Fasn-IN-5
CID 57519543
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
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methylbutyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 16720660
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-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 58874477
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 59007944
[7-(2-cyclopropyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59604905
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579556

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone (CID 123366624) is [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3ccc(C(F)(F)F)cc32)CCNC1.
What is the InChIKey of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The InChIKey is BTLWPZBTMRTNHK-PMERELPUSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c32-31(33,34)24-8-9-25-26(16-24)37(18-30(12-13-35-17-30)28(38)20-3-4-20)29(36-25)21-5-1-19(2-6-21)22-7-10-27-23(15-22)11-14-39-27/h1-2,5-11,14-16,20,35H,3-4,12-13,17-18H2/t30-/m0/s1.
What are the key properties of [(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(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-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123366624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).