N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide

C27H28F3N7O — CID 25169769

IUPACN-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F3N7O/c1-17-6-7-22(13-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)32-26(38)20-10-19(15-36-8-4-5-9-36)11-21(12-20)27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38)
InChIKeyUKTNRRBPPBBLDS-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.15
Rot. Bonds6

About N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide

N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 25169769) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID25169769
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC NameN-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F3N7O/c1-17-6-7-22(13-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)32-26(38)20-10-19(15-36-8-4-5-9-36)11-21(12-20)27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38)
InChIKeyUKTNRRBPPBBLDS-UHFFFAOYSA-N
XLogP5.15
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (CID 25169769) is N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is UKTNRRBPPBBLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-17-6-7-22(13-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)32-26(38)20-10-19(15-36-8-4-5-9-36)11-21(12-20)27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38).
What are the key properties of N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 523.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25169769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).