(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone

C17H21F3N2O — CID 131702225

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-8-2-1-7-14(15)16(23)22-10-4-9-21(11-12-22)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyKECFLDXIAVPFDL-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.41
Rot. Bonds2

About (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 131702225) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
PubChem CID131702225
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-8-2-1-7-14(15)16(23)22-10-4-9-21(11-12-22)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2
InChIKeyKECFLDXIAVPFDL-UHFFFAOYSA-N
XLogP3.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42532010
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91835242
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90617660

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone (CID 131702225) is (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is KECFLDXIAVPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)15-8-2-1-7-14(15)16(23)22-10-4-9-21(11-12-22)13-5-3-6-13/h1-2,7-8,13H,3-6,9-12H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 326.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 131702225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).