1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one

C19H25F3N2O — CID 134792490

IUPAC1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N2O/c20-19(21,22)17-7-4-3-6-15(17)14-23-12-9-16(10-13-23)24-11-5-1-2-8-18(24)25/h3-4,6-7,16H,1-2,5,8-14H2
InChIKeyWZHLXXCYIYVNNU-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.07
Rot. Bonds3

About 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one

1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one (PubChem CID 134792490) has the molecular formula C19H25F3N2O and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one
PubChem CID134792490
Molecular FormulaC19H25F3N2O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one
SMILESO=C1CCCCCN1C1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N2O/c20-19(21,22)17-7-4-3-6-15(17)14-23-12-9-16(10-13-23)24-11-5-1-2-8-18(24)25/h3-4,6-7,16H,1-2,5,8-14H2
InChIKeyWZHLXXCYIYVNNU-UHFFFAOYSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 122138464
2-[[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 56876211
1-[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 126771040
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 74241962
4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]morpholine
CID 171691368
1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872917
N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 42542209
1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one
CID 134795587
N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336017
1-cycloheptyl-6-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24816652

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one?
The IUPAC name of 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one (CID 134792490) is 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one?
The canonical SMILES for 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one is O=C1CCCCCN1C1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one?
The InChIKey is WZHLXXCYIYVNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O/c20-19(21,22)17-7-4-3-6-15(17)14-23-12-9-16(10-13-23)24-11-5-1-2-8-18(24)25/h3-4,6-7,16H,1-2,5,8-14H2.
What are the key properties of 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one?
1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one has a molecular weight of 354.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 134792490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).