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

C20H25F3N2O2 — CID 24818859

IUPAC5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CCC(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
InChIKeyPVMBXHFSOGEERF-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.85
Rot. Bonds3

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

5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 24818859) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID24818859
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1CCC(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
InChIKeyPVMBXHFSOGEERF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 24818859) is 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is O=C1CCC(C(=O)N2CCCCCC2)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is PVMBXHFSOGEERF-UHFFFAOYSA-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.
What are the key properties of 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
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 5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 24818859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).