4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C44H49ClF6N6O2 — CID 167496082

IUPAC4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2C(F)(F)F)n(CCC2CCC(C)(Cc3ccc(F)c(Cc4nn(Cc5ccccc5)c(=O)n4CC4CCC(F)(F)CC4)c3Cl)CC2)c1=O
InChIInChI=1S/C44H49ClF6N6O2/c1-42(19-14-29(15-20-42)18-23-55-37(52-54(2)40(55)58)24-32-10-6-7-11-35(32)44(49,50)51)26-33-12-13-36(46)34(39(33)45)25-38-53-57(28-30-8-4-3-5-9-30)41(59)56(38)27-31-16-21-43(47,48)22-17-31/h3-13,29,31H,14-28H2,1-2H3
InChIKeyIIIXCIKIRIHQKM-UHFFFAOYSA-N
MW843.36 g/mol
LogP9.64
Rot. Bonds13

About 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 167496082) has the molecular formula C44H49ClF6N6O2 and a molecular weight of 843.36 g/mol. Its IUPAC name is 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID167496082
Molecular FormulaC44H49ClF6N6O2
Molecular Weight843.36 g/mol
Exact Mass842.35
IUPAC Name4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccccc2C(F)(F)F)n(CCC2CCC(C)(Cc3ccc(F)c(Cc4nn(Cc5ccccc5)c(=O)n4CC4CCC(F)(F)CC4)c3Cl)CC2)c1=O
InChIInChI=1S/C44H49ClF6N6O2/c1-42(19-14-29(15-20-42)18-23-55-37(52-54(2)40(55)58)24-32-10-6-7-11-35(32)44(49,50)51)26-33-12-13-36(46)34(39(33)45)25-38-53-57(28-30-8-4-3-5-9-30)41(59)56(38)27-31-16-21-43(47,48)22-17-31/h3-13,29,31H,14-28H2,1-2H3
InChIKeyIIIXCIKIRIHQKM-UHFFFAOYSA-N
XLogP9.64
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.36
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)phenyl]propyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 117959095
2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-1,2,4-triazol-3-one
CID 117959105
2-[(4-Tert-butylphenyl)methyl]-5-[3-[4-(3,4-dimethylphenyl)phenyl]-3,3-difluoropropyl]-4-ethyl-1,2,4-triazol-3-one
CID 117959107

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 167496082) is 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cn1nc(Cc2ccccc2C(F)(F)F)n(CCC2CCC(C)(Cc3ccc(F)c(Cc4nn(Cc5ccccc5)c(=O)n4CC4CCC(F)(F)CC4)c3Cl)CC2)c1=O.
What is the InChIKey of 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is IIIXCIKIRIHQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClF6N6O2/c1-42(19-14-29(15-20-42)18-23-55-37(52-54(2)40(55)58)24-32-10-6-7-11-35(32)44(49,50)51)26-33-12-13-36(46)34(39(33)45)25-38-53-57(28-30-8-4-3-5-9-30)41(59)56(38)27-31-16-21-43(47,48)22-17-31/h3-13,29,31H,14-28H2,1-2H3.
What are the key properties of 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 843.36 g/mol, XLogP of 9.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-[[1-benzyl-4-[(4,4-difluorocyclohexyl)methyl]-5-oxo-1,2,4-triazol-3-yl]methyl]-2-chloro-4-fluorophenyl]methyl]-4-methylcyclohexyl]ethyl]-2-methyl-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 167496082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).