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

C25H24ClF3N6O — CID 58366377

IUPACN-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H24ClF3N6O/c1-5-6-16-9-18(11-20(23(16)26)25(27,28)29)31-24(36)17-8-7-14(2)22(10-17)35-13-21(32-33-35)19-12-30-34(4)15(19)3/h7-13H,5-6H2,1-4H3,(H,31,36)
InChIKeyFIWZNLRTOQUCQI-UHFFFAOYSA-N
MW516.96 g/mol
LogP6.16
Rot. Bonds6

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

N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366377) has the molecular formula C25H24ClF3N6O and a molecular weight of 516.96 g/mol. Its IUPAC name is N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366377
Molecular FormulaC25H24ClF3N6O
Molecular Weight516.96 g/mol
Exact Mass516.17
IUPAC NameN-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H24ClF3N6O/c1-5-6-16-9-18(11-20(23(16)26)25(27,28)29)31-24(36)17-8-7-14(2)22(10-17)35-13-21(32-33-35)19-12-30-34(4)15(19)3/h7-13H,5-6H2,1-4H3,(H,31,36)
InChIKeyFIWZNLRTOQUCQI-UHFFFAOYSA-N
XLogP6.16
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366377) is N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is CCCc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is FIWZNLRTOQUCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O/c1-5-6-16-9-18(11-20(23(16)26)25(27,28)29)31-24(36)17-8-7-14(2)22(10-17)35-13-21(32-33-35)19-12-30-34(4)15(19)3/h7-13H,5-6H2,1-4H3,(H,31,36).
What are the key properties of N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 516.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).