1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one

C29H27Cl2F3N2O3 — CID 6099595

IUPAC1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(C(F)(F)F)c2)Cc2ccccc2)CC1
InChIInChI=1S/C29H27Cl2F3N2O3/c30-25-10-9-22(17-26(25)31)28(38)35-12-11-27(37)36(14-13-35)24(16-20-5-2-1-3-6-20)19-39-18-21-7-4-8-23(15-21)29(32,33)34/h1-10,15,17,24H,11-14,16,18-19H2
InChIKeyJXAONWJSQJAAHE-UHFFFAOYSA-N
MW579.45 g/mol
LogP6.51
Rot. Bonds8

About 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one

1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (PubChem CID 6099595) has the molecular formula C29H27Cl2F3N2O3 and a molecular weight of 579.45 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
PubChem CID6099595
Molecular FormulaC29H27Cl2F3N2O3
Molecular Weight579.45 g/mol
Exact Mass578.14
IUPAC Name1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(C(F)(F)F)c2)Cc2ccccc2)CC1
InChIInChI=1S/C29H27Cl2F3N2O3/c30-25-10-9-22(17-26(25)31)28(38)35-12-11-27(37)36(14-13-35)24(16-20-5-2-1-3-6-20)19-39-18-21-7-4-8-23(15-21)29(32,33)34/h1-10,15,17,24H,11-14,16,18-19H2
InChIKeyJXAONWJSQJAAHE-UHFFFAOYSA-N
XLogP6.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one (CID 6099595) is 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(C(F)(F)F)c2)Cc2ccccc2)CC1.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
The InChIKey is JXAONWJSQJAAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O3/c30-25-10-9-22(17-26(25)31)28(38)35-12-11-27(37)36(14-13-35)24(16-20-5-2-1-3-6-20)19-39-18-21-7-4-8-23(15-21)29(32,33)34/h1-10,15,17,24H,11-14,16,18-19H2.
What are the key properties of 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one?
1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one has a molecular weight of 579.45 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-4-[1-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 6099595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).