1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H22F7N9O3 — CID 139451688

IUPAC1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CC(F)CCN(Cc2cccc(C(F)(F)F)n2)C(=O)c2cn[nH]n2)nn1
InChIInChI=1S/C25H22F7N9O3/c26-16(7-8-40(23(43)19-11-34-38-36-19)13-17-4-2-6-21(35-17)24(27,28)29)12-41-14-20(37-39-41)22(42)33-10-15-3-1-5-18(9-15)44-25(30,31)32/h1-6,9,11,14,16H,7-8,10,12-13H2,(H,33,42)(H,34,36,38)
InChIKeyLAQUFKHTVBPTQN-UHFFFAOYSA-N
MW629.50 g/mol
LogP3.71
Rot. Bonds12

About 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 139451688) has the molecular formula C25H22F7N9O3 and a molecular weight of 629.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID139451688
Molecular FormulaC25H22F7N9O3
Molecular Weight629.50 g/mol
Exact Mass629.17
IUPAC Name1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CC(F)CCN(Cc2cccc(C(F)(F)F)n2)C(=O)c2cn[nH]n2)nn1
InChIInChI=1S/C25H22F7N9O3/c26-16(7-8-40(23(43)19-11-34-38-36-19)13-17-4-2-6-21(35-17)24(27,28)29)12-41-14-20(37-39-41)22(42)33-10-15-3-1-5-18(9-15)44-25(30,31)32/h1-6,9,11,14,16H,7-8,10,12-13H2,(H,33,42)(H,34,36,38)
InChIKeyLAQUFKHTVBPTQN-UHFFFAOYSA-N
XLogP3.71
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451684
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 118640459
1-[3-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451679
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
CID 146527333
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640150
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 139451688) is 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CC(F)CCN(Cc2cccc(C(F)(F)F)n2)C(=O)c2cn[nH]n2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is LAQUFKHTVBPTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N9O3/c26-16(7-8-40(23(43)19-11-34-38-36-19)13-17-4-2-6-21(35-17)24(27,28)29)12-41-14-20(37-39-41)22(42)33-10-15-3-1-5-18(9-15)44-25(30,31)32/h1-6,9,11,14,16H,7-8,10,12-13H2,(H,33,42)(H,34,36,38).
What are the key properties of 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 629.50 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139451688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).