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

C29H28ClF3N2O3 — CID 6096439

IUPAC4-[1-[(4-chlorophenyl)methoxy]-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(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C29H28ClF3N2O3/c30-25-12-6-22(7-13-25)19-38-20-26(18-21-4-2-1-3-5-21)35-17-16-34(15-14-27(35)36)28(37)23-8-10-24(11-9-23)29(31,32)33/h1-13,26H,14-20H2
InChIKeyQUPNQBVJEGIXRI-UHFFFAOYSA-N
MW545.00 g/mol
LogP5.86
Rot. Bonds8

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

4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 6096439) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID6096439
Molecular FormulaC29H28ClF3N2O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC Name4-[1-[(4-chlorophenyl)methoxy]-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(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C29H28ClF3N2O3/c30-25-12-6-22(7-13-25)19-38-20-26(18-21-4-2-1-3-5-21)35-17-16-34(15-14-27(35)36)28(37)23-8-10-24(11-9-23)29(31,32)33/h1-13,26H,14-20H2
InChIKeyQUPNQBVJEGIXRI-UHFFFAOYSA-N
XLogP5.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 6096439) is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methoxy]-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(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is QUPNQBVJEGIXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c30-25-12-6-22(7-13-25)19-38-20-26(18-21-4-2-1-3-5-21)35-17-16-34(15-14-27(35)36)28(37)23-8-10-24(11-9-23)29(31,32)33/h1-13,26H,14-20H2.
What are the key properties of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 545.00 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6096439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).