2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C23H23ClF3N5 — CID 45267226

IUPAC2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H23ClF3N5/c1-15(2)10-21(22-30-29-14-31(22)3)32(18-9-8-16(12-28)20(24)11-18)13-17-6-4-5-7-19(17)23(25,26)27/h4-9,11,14-15,21H,10,13H2,1-3H3
InChIKeyBRHIZRZGCPKLJC-UHFFFAOYSA-N
MW461.92 g/mol
LogP6.15
Rot. Bonds7

About 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 45267226) has the molecular formula C23H23ClF3N5 and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID45267226
Molecular FormulaC23H23ClF3N5
Molecular Weight461.92 g/mol
Exact Mass461.16
IUPAC Name2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESCC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H23ClF3N5/c1-15(2)10-21(22-30-29-14-31(22)3)32(18-9-8-16(12-28)20(24)11-18)13-17-6-4-5-7-19(17)23(25,26)27/h4-9,11,14-15,21H,10,13H2,1-3H3
InChIKeyBRHIZRZGCPKLJC-UHFFFAOYSA-N
XLogP6.15
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 45267226) is 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is CC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is BRHIZRZGCPKLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5/c1-15(2)10-21(22-30-29-14-31(22)3)32(18-9-8-16(12-28)20(24)11-18)13-17-6-4-5-7-19(17)23(25,26)27/h4-9,11,14-15,21H,10,13H2,1-3H3.
What are the key properties of 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 461.92 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 45267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).