1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

C22H22ClF3N2O2 — CID 86888015

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESO=C(CC(c1ccccc1)C(F)(F)F)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClF3N2O2/c23-19-10-5-4-9-17(19)21(30)28-12-6-11-27(13-14-28)20(29)15-18(22(24,25)26)16-7-2-1-3-8-16/h1-5,7-10,18H,6,11-15H2
InChIKeyUIDCBPAGWMGCBW-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (PubChem CID 86888015) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
PubChem CID86888015
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
SMILESO=C(CC(c1ccccc1)C(F)(F)F)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClF3N2O2/c23-19-10-5-4-9-17(19)21(30)28-12-6-11-27(13-14-28)20(29)15-18(22(24,25)26)16-7-2-1-3-8-16/h1-5,7-10,18H,6,11-15H2
InChIKeyUIDCBPAGWMGCBW-UHFFFAOYSA-N
XLogP4.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 86961991
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 91659714
(3,3,3-trifluoro-2-phenylpropyl) piperidine-1-carboxylate
CID 156905517
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
(2S,5S)-6,6,6-trifluoro-3-oxo-5-phenyl-2-(pyrrolidine-1-carbonyl)hexanenitrile
CID 98361679
4,4,4-trifluoro-1-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-3-phenylbutan-1-one
CID 166215010
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one (CID 86888015) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is O=C(CC(c1ccccc1)C(F)(F)F)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
The InChIKey is UIDCBPAGWMGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c23-19-10-5-4-9-17(19)21(30)28-12-6-11-27(13-14-28)20(29)15-18(22(24,25)26)16-7-2-1-3-8-16/h1-5,7-10,18H,6,11-15H2.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one has a molecular weight of 438.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one is sourced from PubChem (CID 86888015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).