1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one

C32H35F3N6O3 — CID 58899750

IUPAC1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCN(c1ccncc1)c1ccc(C(=O)N2CCC(n3c(=O)n(CCN4CCOCC4)c4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C32H35F3N6O3/c1-37(26-8-12-36-13-9-26)25-5-2-23(3-6-25)30(42)39-14-10-27(11-15-39)41-28-7-4-24(32(33,34)35)22-29(28)40(31(41)43)17-16-38-18-20-44-21-19-38/h2-9,12-13,22,27H,10-11,14-21H2,1H3
InChIKeyUNDHXVHANKOUMD-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.79
Rot. Bonds7

About 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one

1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 58899750) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID58899750
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Name1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one
SMILESCN(c1ccncc1)c1ccc(C(=O)N2CCC(n3c(=O)n(CCN4CCOCC4)c4cc(C(F)(F)F)ccc43)CC2)cc1
InChIInChI=1S/C32H35F3N6O3/c1-37(26-8-12-36-13-9-26)25-5-2-23(3-6-25)30(42)39-14-10-27(11-15-39)41-28-7-4-24(32(33,34)35)22-29(28)40(31(41)43)17-16-38-18-20-44-21-19-38/h2-9,12-13,22,27H,10-11,14-21H2,1H3
InChIKeyUNDHXVHANKOUMD-UHFFFAOYSA-N
XLogP4.79
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
CID 58863194
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
3-morpholin-4-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 110603551
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzimidazol-2-one
CID 155729859
(4-tert-butylphenyl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 39834967
morpholin-4-yl-[1-[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 32651661
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
CID 143496574
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 123770507

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one (CID 58899750) is 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one is CN(c1ccncc1)c1ccc(C(=O)N2CCC(n3c(=O)n(CCN4CCOCC4)c4cc(C(F)(F)F)ccc43)CC2)cc1.
What is the InChIKey of 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is UNDHXVHANKOUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-37(26-8-12-36-13-9-26)25-5-2-23(3-6-25)30(42)39-14-10-27(11-15-39)41-28-7-4-24(32(33,34)35)22-29(28)40(31(41)43)17-16-38-18-20-44-21-19-38/h2-9,12-13,22,27H,10-11,14-21H2,1H3.
What are the key properties of 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one?
1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 608.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 58899750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).