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

C28H31ClF3N7O — CID 58366342

IUPACN-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31ClF3N7O/c1-17-9-10-20(13-25(17)39-16-24(35-36-39)22-15-33-38(5)18(22)2)27(40)34-21-12-19(8-6-7-11-37(3)4)26(29)23(14-21)28(30,31)32/h9-10,12-16H,6-8,11H2,1-5H3,(H,34,40)
InChIKeyGDGQNNXHSLHHCD-UHFFFAOYSA-N
MW574.05 g/mol
LogP6.09
Rot. Bonds9

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

N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366342) has the molecular formula C28H31ClF3N7O and a molecular weight of 574.05 g/mol. Its IUPAC name is N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366342
Molecular FormulaC28H31ClF3N7O
Molecular Weight574.05 g/mol
Exact Mass573.22
IUPAC NameN-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31ClF3N7O/c1-17-9-10-20(13-25(17)39-16-24(35-36-39)22-15-33-38(5)18(22)2)27(40)34-21-12-19(8-6-7-11-37(3)4)26(29)23(14-21)28(30,31)32/h9-10,12-16H,6-8,11H2,1-5H3,(H,34,40)
InChIKeyGDGQNNXHSLHHCD-UHFFFAOYSA-N
XLogP6.09
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366342) is N-[4-chloro-3-[4-(dimethylamino)butyl]-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-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is GDGQNNXHSLHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O/c1-17-9-10-20(13-25(17)39-16-24(35-36-39)22-15-33-38(5)18(22)2)27(40)34-21-12-19(8-6-7-11-37(3)4)26(29)23(14-21)28(30,31)32/h9-10,12-16H,6-8,11H2,1-5H3,(H,34,40).
What are the key properties of N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 574.05 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-(dimethylamino)butyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).