5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide

C31H29F6N7O4 — CID 171616736

IUPAC5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
SMILESCc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C31H29F6N7O4/c1-20-27(29(46)43-14-12-42(13-15-43)17-21-2-7-24(8-3-21)47-19-30(32,33)34)40-41-44(20)18-22-4-11-26(38-16-22)28(45)39-23-5-9-25(10-6-23)48-31(35,36)37/h2-11,16H,12-15,17-19H2,1H3,(H,39,45)
InChIKeyCZKGGBIXNAGLKF-UHFFFAOYSA-N
MW677.61 g/mol
LogP5.08
Rot. Bonds10

About 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide

5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide (PubChem CID 171616736) has the molecular formula C31H29F6N7O4 and a molecular weight of 677.61 g/mol. Its IUPAC name is 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
PubChem CID171616736
Molecular FormulaC31H29F6N7O4
Molecular Weight677.61 g/mol
Exact Mass677.22
IUPAC Name5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
SMILESCc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C31H29F6N7O4/c1-20-27(29(46)43-14-12-42(13-15-43)17-21-2-7-24(8-3-21)47-19-30(32,33)34)40-41-44(20)18-22-4-11-26(38-16-22)28(45)39-23-5-9-25(10-6-23)48-31(35,36)37/h2-11,16H,12-15,17-19H2,1H3,(H,39,45)
InChIKeyCZKGGBIXNAGLKF-UHFFFAOYSA-N
XLogP5.08
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide (CID 171616736) is 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide is Cc1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)nnn1Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide?
The InChIKey is CZKGGBIXNAGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N7O4/c1-20-27(29(46)43-14-12-42(13-15-43)17-21-2-7-24(8-3-21)47-19-30(32,33)34)40-41-44(20)18-22-4-11-26(38-16-22)28(45)39-23-5-9-25(10-6-23)48-31(35,36)37/h2-11,16H,12-15,17-19H2,1H3,(H,39,45).
What are the key properties of 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide?
5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide has a molecular weight of 677.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-4-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 171616736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).