4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C24H26F3N3O2 — CID 55764507

IUPAC4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCCCC2c2ccncc2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)20-6-4-5-17(13-20)15-29-16-19(14-22(29)31)23(32)30-12-3-1-2-7-21(30)18-8-10-28-11-9-18/h4-6,8-11,13,19,21H,1-3,7,12,14-16H2
InChIKeyBGPKVZBYDPMGTK-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.59
Rot. Bonds4

About 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 55764507) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID55764507
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCCCC2c2ccncc2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)20-6-4-5-17(13-20)15-29-16-19(14-22(29)31)23(32)30-12-3-1-2-7-21(30)18-8-10-28-11-9-18/h4-6,8-11,13,19,21H,1-3,7,12,14-16H2
InChIKeyBGPKVZBYDPMGTK-UHFFFAOYSA-N
XLogP4.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-(cyclopropylmethyl)-4-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyrrolidin-2-one
CID 97084977
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 47039174
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 55891693
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 120655849
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(4S)-1-[(3-methoxyphenyl)methyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 93017947
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
N-[2-(aminomethyl)cyclohexyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119610280

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 55764507) is 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCCCC2c2ccncc2)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BGPKVZBYDPMGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c25-24(26,27)20-6-4-5-17(13-20)15-29-16-19(14-22(29)31)23(32)30-12-3-1-2-7-21(30)18-8-10-28-11-9-18/h4-6,8-11,13,19,21H,1-3,7,12,14-16H2.
What are the key properties of 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 445.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-4-ylazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 55764507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).