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

C26H30ClF3N2O3 — CID 25010902

IUPAC4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](COCc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C26H30ClF3N2O3/c1-18(2)14-23(17-35-16-19-4-3-5-22(27)15-19)32-13-12-31(11-10-24(32)33)25(34)20-6-8-21(9-7-20)26(28,29)30/h3-9,15,18,23H,10-14,16-17H2,1-2H3/t23-/m0/s1
InChIKeyORMHWIMOFIBOCN-QHCPKHFHSA-N
MW510.98 g/mol
LogP5.66
Rot. Bonds8

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

4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 25010902) has the molecular formula C26H30ClF3N2O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID25010902
Molecular FormulaC26H30ClF3N2O3
Molecular Weight510.98 g/mol
Exact Mass510.19
IUPAC Name4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](COCc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C26H30ClF3N2O3/c1-18(2)14-23(17-35-16-19-4-3-5-22(27)15-19)32-13-12-31(11-10-24(32)33)25(34)20-6-8-21(9-7-20)26(28,29)30/h3-9,15,18,23H,10-14,16-17H2,1-2H3/t23-/m0/s1
InChIKeyORMHWIMOFIBOCN-QHCPKHFHSA-N
XLogP5.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one (CID 25010902) is 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is CC(C)C[C@@H](COCc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is ORMHWIMOFIBOCN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30ClF3N2O3/c1-18(2)14-23(17-35-16-19-4-3-5-22(27)15-19)32-13-12-31(11-10-24(32)33)25(34)20-6-8-21(9-7-20)26(28,29)30/h3-9,15,18,23H,10-14,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one?
4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 510.98 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(3-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25010902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).