4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide

C24H22ClF3N6O — CID 58366565

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N6O/c1-4-5-15-8-17(24(26,27)28)11-18(9-15)30-23(35)16-6-7-20(25)22(10-16)34-13-21(31-32-34)19-12-29-33(3)14(19)2/h6-13H,4-5H2,1-3H3,(H,30,35)
InChIKeyLRCUFMXOVRHYDL-UHFFFAOYSA-N
MW502.93 g/mol
LogP5.85
Rot. Bonds6

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366565) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366565
Molecular FormulaC24H22ClF3N6O
Molecular Weight502.93 g/mol
Exact Mass502.15
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22ClF3N6O/c1-4-5-15-8-17(24(26,27)28)11-18(9-15)30-23(35)16-6-7-20(25)22(10-16)34-13-21(31-32-34)19-12-29-33(3)14(19)2/h6-13H,4-5H2,1-3H3,(H,30,35)
InChIKeyLRCUFMXOVRHYDL-UHFFFAOYSA-N
XLogP5.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide (CID 58366565) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide is CCCc1cc(NC(=O)c2ccc(Cl)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LRCUFMXOVRHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c1-4-5-15-8-17(24(26,27)28)11-18(9-15)30-23(35)16-6-7-20(25)22(10-16)34-13-21(31-32-34)19-12-29-33(3)14(19)2/h6-13H,4-5H2,1-3H3,(H,30,35).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 502.93 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-propyl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).