4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

C22H23F3N2O3 — CID 6098288

IUPAC4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-4-7-17(14-18)21(30)26-10-9-20(29)27(12-11-26)19(15-28)13-16-5-2-1-3-6-16/h1-8,14,19,28H,9-13,15H2
InChIKeyACTPPJYETBPPRZ-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.98
Rot. Bonds5

About 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 6098288) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID6098288
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-4-7-17(14-18)21(30)26-10-9-20(29)27(12-11-26)19(15-28)13-16-5-2-1-3-6-16/h1-8,14,19,28H,9-13,15H2
InChIKeyACTPPJYETBPPRZ-UHFFFAOYSA-N
XLogP2.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
CID 6098260
1-(3-Methylbenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
CID 6099294
4-[1-[(4-Fluorophenyl)methoxy]-4-methylpentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6099904
3-[[4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 24761267
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
CID 24761281
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 71716996
1-Benzoyl-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547751
1-(4-Tert-butylbenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547755
Azepan-1-yl-{3-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10593648
4-[(1S)-2-hydroxy-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 24793500
4-(1-Hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6098275
4-[4-Methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 6099467

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 6098288) is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is O=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is ACTPPJYETBPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-4-7-17(14-18)21(30)26-10-9-20(29)27(12-11-26)19(15-28)13-16-5-2-1-3-6-16/h1-8,14,19,28H,9-13,15H2.
What are the key properties of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 420.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6098288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).