3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one

C31H29F6N3O2 — CID 163707409

IUPAC3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one
SMILESCC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C31H29F6N3O2/c1-19(11-12-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37)28(41)27(21-7-3-2-4-8-21)39-14-13-24(18-39)40-26-10-6-5-9-25(26)38-29(40)42/h2-10,15-17,19,24,27H,11-14,18H2,1H3,(H,38,42)
InChIKeyKGGLRWVPCCRUMV-UHFFFAOYSA-N
MW589.58 g/mol
LogP7.19
Rot. Bonds8

About 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one

3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 163707409) has the molecular formula C31H29F6N3O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one
PubChem CID163707409
Molecular FormulaC31H29F6N3O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Name3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one
SMILESCC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C31H29F6N3O2/c1-19(11-12-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37)28(41)27(21-7-3-2-4-8-21)39-14-13-24(18-39)40-26-10-6-5-9-25(26)38-29(40)42/h2-10,15-17,19,24,27H,11-14,18H2,1H3,(H,38,42)
InChIKeyKGGLRWVPCCRUMV-UHFFFAOYSA-N
XLogP7.19
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen
CID 159430884
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 41097092
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
3-[(3S)-1-[(2R)-2-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098649
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylacetamide
CID 22086498
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
N-cyclohexyl-N-methyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 78819042
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
3-[1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4565425

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one (CID 163707409) is 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one is CC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is KGGLRWVPCCRUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O2/c1-19(11-12-20-15-22(30(32,33)34)17-23(16-20)31(35,36)37)28(41)27(21-7-3-2-4-8-21)39-14-13-24(18-39)40-26-10-6-5-9-25(26)38-29(40)42/h2-10,15-17,19,24,27H,11-14,18H2,1H3,(H,38,42).
What are the key properties of 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one?
3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 589.58 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 163707409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).