4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

C27H30F6N2O3 — CID 6099467

IUPAC4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C27H30F6N2O3/c1-18(2)13-23(17-38-16-19-5-3-7-21(14-19)26(28,29)30)35-12-11-34(10-9-24(35)36)25(37)20-6-4-8-22(15-20)27(31,32)33/h3-8,14-15,18,23H,9-13,16-17H2,1-2H3
InChIKeyVGQXRXWZNAULAA-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.03
Rot. Bonds8

About 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 6099467) has the molecular formula C27H30F6N2O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID6099467
Molecular FormulaC27H30F6N2O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Name4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C27H30F6N2O3/c1-18(2)13-23(17-38-16-19-5-3-7-21(14-19)26(28,29)30)35-12-11-34(10-9-24(35)36)25(37)20-6-4-8-22(15-20)27(31,32)33/h3-8,14-15,18,23H,9-13,16-17H2,1-2H3
InChIKeyVGQXRXWZNAULAA-UHFFFAOYSA-N
XLogP6.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 6099467) is 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is CC(C)CC(COCc1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is VGQXRXWZNAULAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O3/c1-18(2)13-23(17-38-16-19-5-3-7-21(14-19)26(28,29)30)35-12-11-34(10-9-24(35)36)25(37)20-6-4-8-22(15-20)27(31,32)33/h3-8,14-15,18,23H,9-13,16-17H2,1-2H3.
What are the key properties of 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 544.54 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]pentan-2-yl]-1-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).