1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone

C31H30F7N3O2 — CID 15408007

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone
SMILESCN(CCc1ccccc1)CC(=O)N1CCC(c2ccccc2F)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H30F7N3O2/c1-39(13-11-21-7-3-2-4-8-21)20-28(42)40-14-12-27(25-9-5-6-10-26(25)32)41(16-15-40)29(43)22-17-23(30(33,34)35)19-24(18-22)31(36,37)38/h2-10,17-19,27H,11-16,20H2,1H3
InChIKeyCKHDAWZXNHDQPM-UHFFFAOYSA-N
MW609.59 g/mol
LogP6.45
Rot. Bonds7

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone (PubChem CID 15408007) has the molecular formula C31H30F7N3O2 and a molecular weight of 609.59 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone
PubChem CID15408007
Molecular FormulaC31H30F7N3O2
Molecular Weight609.59 g/mol
Exact Mass609.22
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone
SMILESCN(CCc1ccccc1)CC(=O)N1CCC(c2ccccc2F)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H30F7N3O2/c1-39(13-11-21-7-3-2-4-8-21)20-28(42)40-14-12-27(25-9-5-6-10-26(25)32)41(16-15-40)29(43)22-17-23(30(33,34)35)19-24(18-22)31(36,37)38/h2-10,17-19,27H,11-16,20H2,1H3
InChIKeyCKHDAWZXNHDQPM-UHFFFAOYSA-N
XLogP6.45
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
N-benzyl-1-[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693650
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[methyl(3-phenylpropyl)amino]ethanone
CID 60509956
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
CID 15408017
2-amino-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285133
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
CID 173305962
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone (CID 15408007) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone is CN(CCc1ccccc1)CC(=O)N1CCC(c2ccccc2F)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone?
The InChIKey is CKHDAWZXNHDQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F7N3O2/c1-39(13-11-21-7-3-2-4-8-21)20-28(42)40-14-12-27(25-9-5-6-10-26(25)32)41(16-15-40)29(43)22-17-23(30(33,34)35)19-24(18-22)31(36,37)38/h2-10,17-19,27H,11-16,20H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone has a molecular weight of 609.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone is sourced from PubChem (CID 15408007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).