N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H22F6N10O2 — CID 118646565

IUPACN-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)17-7-16(8-31-12-17)11-34-22(42)19-14-40(38-36-19)6-2-1-5-39-13-18(35-37-39)21(41)33-10-15-3-4-20(32-9-15)24(28,29)30/h3-4,7-9,12-14H,1-2,5-6,10-11H2,(H,33,41)(H,34,42)
InChIKeyIUUWZGVOOQPIDV-UHFFFAOYSA-N
MW596.50 g/mol
LogP3.04
Rot. Bonds11

About N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646565) has the molecular formula C24H22F6N10O2 and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118646565
Molecular FormulaC24H22F6N10O2
Molecular Weight596.50 g/mol
Exact Mass596.18
IUPAC NameN-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H22F6N10O2/c25-23(26,27)17-7-16(8-31-12-17)11-34-22(42)19-14-40(38-36-19)6-2-1-5-39-13-18(35-37-39)21(41)33-10-15-3-4-20(32-9-15)24(28,29)30/h3-4,7-9,12-14H,1-2,5-6,10-11H2,(H,33,41)(H,34,42)
InChIKeyIUUWZGVOOQPIDV-UHFFFAOYSA-N
XLogP3.04
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646565) is N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is IUUWZGVOOQPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N10O2/c25-23(26,27)17-7-16(8-31-12-17)11-34-22(42)19-14-40(38-36-19)6-2-1-5-39-13-18(35-37-39)21(41)33-10-15-3-4-20(32-9-15)24(28,29)30/h3-4,7-9,12-14H,1-2,5-6,10-11H2,(H,33,41)(H,34,42).
What are the key properties of N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 596.50 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).