1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C27H33ClF3N3O2 — CID 58118411

IUPAC1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H33ClF3N3O2/c1-19-3-6-22(17-25(19)27(29,30)31)32-21-7-11-24(12-8-21)36-18-26(35)34-14-2-13-33(15-16-34)23-9-4-20(28)5-10-23/h3-6,9-10,17,21,24,32H,2,7-8,11-16,18H2,1H3
InChIKeyUYSLURGSILOZGY-UHFFFAOYSA-N
MW524.03 g/mol
LogP6.15
Rot. Bonds6

About 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118411) has the molecular formula C27H33ClF3N3O2 and a molecular weight of 524.03 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118411
Molecular FormulaC27H33ClF3N3O2
Molecular Weight524.03 g/mol
Exact Mass523.22
IUPAC Name1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H33ClF3N3O2/c1-19-3-6-22(17-25(19)27(29,30)31)32-21-7-11-24(12-8-21)36-18-26(35)34-14-2-13-33(15-16-34)23-9-4-20(28)5-10-23/h3-6,9-10,17,21,24,32H,2,7-8,11-16,18H2,1H3
InChIKeyUYSLURGSILOZGY-UHFFFAOYSA-N
XLogP6.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118411) is 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is UYSLURGSILOZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O2/c1-19-3-6-22(17-25(19)27(29,30)31)32-21-7-11-24(12-8-21)36-18-26(35)34-14-2-13-33(15-16-34)23-9-4-20(28)5-10-23/h3-6,9-10,17,21,24,32H,2,7-8,11-16,18H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 524.03 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).