(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C20H25F3N2O2 — CID 42593464

IUPAC(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O2/c21-20(22,23)17-7-5-6-15(12-17)13-25-14-16(8-9-18(25)26)19(27)24-10-3-1-2-4-11-24/h5-7,12,16H,1-4,8-11,13-14H2/t16-/m1/s1
InChIKeyPVMBXHFSOGEERF-MRXNPFEDSA-N
MW382.43 g/mol
LogP3.85
Rot. Bonds3

About (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 42593464) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID42593464
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O2/c21-20(22,23)17-7-5-6-15(12-17)13-25-14-16(8-9-18(25)26)19(27)24-10-3-1-2-4-11-24/h5-7,12,16H,1-4,8-11,13-14H2/t16-/m1/s1
InChIKeyPVMBXHFSOGEERF-MRXNPFEDSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 47039174
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
(3R)-N-(1-methylpiperidin-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 97150024
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 55891693
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120
N-(2-methylprop-2-enyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45203089
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 42593464) is (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is O=C1CC[C@@H](C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is PVMBXHFSOGEERF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c21-20(22,23)17-7-5-6-15(12-17)13-25-14-16(8-9-18(25)26)19(27)24-10-3-1-2-4-11-24/h5-7,12,16H,1-4,8-11,13-14H2/t16-/m1/s1.
What are the key properties of (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 382.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 42593464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).