4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide

C28H31F3N8O2 — CID 118963979

IUPAC4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cn[nH]c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(35-36-39)24-16-32-34-19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)37(3)10-11-38-8-4-5-9-38/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,32,34)(H,33,40)
InChIKeyIUCVZUJOBUQYAQ-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.96
Rot. Bonds9

About 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide

4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118963979) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID118963979
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cn[nH]c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(35-36-39)24-16-32-34-19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)37(3)10-11-38-8-4-5-9-38/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,32,34)(H,33,40)
InChIKeyIUCVZUJOBUQYAQ-UHFFFAOYSA-N
XLogP4.96
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide (CID 118963979) is 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cn[nH]c2C)nn1.
What is the InChIKey of 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IUCVZUJOBUQYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(35-36-39)24-16-32-34-19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)37(3)10-11-38-8-4-5-9-38/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,32,34)(H,33,40).
What are the key properties of 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118963979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).