[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

C18H23F3N2O — CID 110667097

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H23F3N2O/c19-15-6-5-14(16(20)17(15)21)18(24)23-11-7-13(8-12-23)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12H2
InChIKeyKQEBILSSSXYFAW-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.58
Rot. Bonds2

About [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 110667097) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID110667097
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C18H23F3N2O/c19-15-6-5-14(16(20)17(15)21)18(24)23-11-7-13(8-12-23)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12H2
InChIKeyKQEBILSSSXYFAW-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
CID 79754702
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
(3-fluoro-4-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115646457
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61042349
N-(2,6-difluorophenyl)-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboxamide
CID 113008965
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 110667097) is [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is KQEBILSSSXYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O/c19-15-6-5-14(16(20)17(15)21)18(24)23-11-7-13(8-12-23)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12H2.
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 340.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110667097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).