cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

C31H26F3N5O — CID 123721375

IUPACcyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ncncc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1
InChIInChI=1S/C31H26F3N5O/c32-31(33,34)24-8-10-27-26(14-24)38-29(39(27)17-30(11-12-35-16-30)28(40)20-3-4-20)21-5-1-19(2-6-21)22-7-9-25-23(13-22)15-36-18-37-25/h1-2,5-10,13-15,18,20,35H,3-4,11-12,16-17H2/t30-/m0/s1
InChIKeyDFHHLCUKRLJLCF-PMERELPUSA-N
MW541.58 g/mol
LogP6.29
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone

cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (PubChem CID 123721375) has the molecular formula C31H26F3N5O and a molecular weight of 541.58 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
PubChem CID123721375
Molecular FormulaC31H26F3N5O
Molecular Weight541.58 g/mol
Exact Mass541.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
SMILESO=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ncncc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1
InChIInChI=1S/C31H26F3N5O/c32-31(33,34)24-8-10-27-26(14-24)38-29(39(27)17-30(11-12-35-16-30)28(40)20-3-4-20)21-5-1-19(2-6-21)22-7-9-25-23(13-22)15-36-18-37-25/h1-2,5-10,13-15,18,20,35H,3-4,11-12,16-17H2/t30-/m0/s1
InChIKeyDFHHLCUKRLJLCF-PMERELPUSA-N
XLogP6.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone
CID 123302416
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
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579875
cyclopropyl-[(3R)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579852
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
cyclopropyl-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 1084752
N-[4-[1-cyclohexyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
CID 46886300
2-piperidin-4-yl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 84818178

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone (CID 123721375) is cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is O=C(C1CC1)[C@@]1(Cn2c(-c3ccc(-c4ccc5ncncc5c4)cc3)nc3cc(C(F)(F)F)ccc32)CCNC1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
The InChIKey is DFHHLCUKRLJLCF-PMERELPUSA-N. The full InChI is InChI=1S/C31H26F3N5O/c32-31(33,34)24-8-10-27-26(14-24)38-29(39(27)17-30(11-12-35-16-30)28(40)20-3-4-20)21-5-1-19(2-6-21)22-7-9-25-23(13-22)15-36-18-37-25/h1-2,5-10,13-15,18,20,35H,3-4,11-12,16-17H2/t30-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone?
cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone has a molecular weight of 541.58 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-(4-quinazolin-6-ylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 123721375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).