1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

C19H20F4N8O3 — CID 118646624

IUPAC1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C19H20F4N8O3/c1-24-17(32)15-10-30(28-26-15)6-5-13(20)9-31-11-16(27-29-31)18(33)25-8-12-3-2-4-14(7-12)34-19(21,22)23/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,24,32)(H,25,33)
InChIKeyXKFZVENMZJOTEU-UHFFFAOYSA-N
MW484.41 g/mol
LogP1.49
Rot. Bonds10

About 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide

1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118646624) has the molecular formula C19H20F4N8O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118646624
Molecular FormulaC19H20F4N8O3
Molecular Weight484.41 g/mol
Exact Mass484.16
IUPAC Name1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C19H20F4N8O3/c1-24-17(32)15-10-30(28-26-15)6-5-13(20)9-31-11-16(27-29-31)18(33)25-8-12-3-2-4-14(7-12)34-19(21,22)23/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,24,32)(H,25,33)
InChIKeyXKFZVENMZJOTEU-UHFFFAOYSA-N
XLogP1.49
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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
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
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-(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-[(4-cyclopropyl-2-pyridinyl)methyl]-1-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]-3-fluorobutyl]triazole-4-carboxamide
CID 146527470
1-[2-fluoro-4-[4-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-oxo-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622517
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118646624) is 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is XKFZVENMZJOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N8O3/c1-24-17(32)15-10-30(28-26-15)6-5-13(20)9-31-11-16(27-29-31)18(33)25-8-12-3-2-4-14(7-12)34-19(21,22)23/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,24,32)(H,25,33).
What are the key properties of 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 484.41 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118646624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).