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

C25H21F8N9O3 — CID 139451679

IUPAC1-[3-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCC(F)CN(Cc2ccc(C(F)(F)F)nc2)C(=O)c2cn[nH]n2)nn1
InChIInChI=1S/C25H21F8N9O3/c26-16(12-41(23(44)19-10-36-39-37-19)11-14-1-4-21(34-8-14)24(28,29)30)5-6-42-13-20(38-40-42)22(43)35-9-15-7-17(2-3-18(15)27)45-25(31,32)33/h1-4,7-8,10,13,16H,5-6,9,11-12H2,(H,35,43)(H,36,37,39)
InChIKeyQBCNALGTKLYETH-UHFFFAOYSA-N
MW647.49 g/mol
LogP3.85
Rot. Bonds12

About 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

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 (PubChem CID 139451679) has the molecular formula C25H21F8N9O3 and a molecular weight of 647.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID139451679
Molecular FormulaC25H21F8N9O3
Molecular Weight647.49 g/mol
Exact Mass647.16
IUPAC Name1-[3-fluoro-4-[2H-triazole-4-carbonyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCC(F)CN(Cc2ccc(C(F)(F)F)nc2)C(=O)c2cn[nH]n2)nn1
InChIInChI=1S/C25H21F8N9O3/c26-16(12-41(23(44)19-10-36-39-37-19)11-14-1-4-21(34-8-14)24(28,29)30)5-6-42-13-20(38-40-42)22(43)35-9-15-7-17(2-3-18(15)27)45-25(31,32)33/h1-4,7-8,10,13,16H,5-6,9,11-12H2,(H,35,43)(H,36,37,39)
InChIKeyQBCNALGTKLYETH-UHFFFAOYSA-N
XLogP3.85
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451693
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
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 160827595
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-[4-[2H-triazole-4-carbonyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451684
1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 162616679
N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158288918
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide
CID 154982637
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-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640768
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118653282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCC(F)CN(Cc2ccc(C(F)(F)F)nc2)C(=O)c2cn[nH]n2)nn1.
What is the InChIKey of 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?
The InChIKey is QBCNALGTKLYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F8N9O3/c26-16(12-41(23(44)19-10-36-39-37-19)11-14-1-4-21(34-8-14)24(28,29)30)5-6-42-13-20(38-40-42)22(43)35-9-15-7-17(2-3-18(15)27)45-25(31,32)33/h1-4,7-8,10,13,16H,5-6,9,11-12H2,(H,35,43)(H,36,37,39).
What are the key properties of 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?
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 has a molecular weight of 647.49 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139451679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).