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

C22H23F3N2O3 — CID 6098275

IUPAC4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-17(7-9-18)21(30)26-11-10-20(29)27(13-12-26)19(15-28)14-16-4-2-1-3-5-16/h1-9,19,28H,10-15H2
InChIKeyLQCCERZMXFTXOL-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.98
Rot. Bonds5

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

4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 6098275) 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-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID6098275
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-17(7-9-18)21(30)26-11-10-20(29)27(13-12-26)19(15-28)14-16-4-2-1-3-5-16/h1-9,19,28H,10-15H2
InChIKeyLQCCERZMXFTXOL-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 6098275) is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(CO)Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is LQCCERZMXFTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)18-8-6-17(7-9-18)21(30)26-11-10-20(29)27(13-12-26)19(15-28)14-16-4-2-1-3-5-16/h1-9,19,28H,10-15H2.
What are the key properties of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-(1-hydroxy-3-phenylpropan-2-yl)-1-[4-(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-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6098275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).