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

C28H32ClF3N8O — CID 58366745

IUPACN-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32ClF3N8O/c1-17-8-9-19(12-24(17)40-16-23(35-36-40)21-15-33-39(6)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)38(5)11-7-10-37(3)4/h8-9,12-16H,7,10-11H2,1-6H3,(H,34,41)
InChIKeyGQFKPIZPQSRBQD-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.60
Rot. Bonds9

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

N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366745) has the molecular formula C28H32ClF3N8O and a molecular weight of 589.07 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366745
Molecular FormulaC28H32ClF3N8O
Molecular Weight589.07 g/mol
Exact Mass588.23
IUPAC NameN-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32ClF3N8O/c1-17-8-9-19(12-24(17)40-16-23(35-36-40)21-15-33-39(6)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)38(5)11-7-10-37(3)4/h8-9,12-16H,7,10-11H2,1-6H3,(H,34,41)
InChIKeyGQFKPIZPQSRBQD-UHFFFAOYSA-N
XLogP5.60
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366745) is N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCCN(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-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is GQFKPIZPQSRBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O/c1-17-8-9-19(12-24(17)40-16-23(35-36-40)21-15-33-39(6)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)38(5)11-7-10-37(3)4/h8-9,12-16H,7,10-11H2,1-6H3,(H,34,41).
What are the key properties of N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 589.07 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).