1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C19H19F5N8O3 — CID 139451693

IUPAC1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCN(CC(F)CCn1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)nn1)C(=O)c1cn[nH]n1
InChIInChI=1S/C19H19F5N8O3/c1-31(18(34)15-8-26-29-27-15)9-12(20)4-5-32-10-16(28-30-32)17(33)25-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,25,33)(H,26,27,29)
InChIKeyDDECHBAWXZFTDM-UHFFFAOYSA-N
MW502.40 g/mol
LogP1.86
Rot. Bonds10

About 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 139451693) has the molecular formula C19H19F5N8O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID139451693
Molecular FormulaC19H19F5N8O3
Molecular Weight502.40 g/mol
Exact Mass502.15
IUPAC Name1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCN(CC(F)CCn1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)nn1)C(=O)c1cn[nH]n1
InChIInChI=1S/C19H19F5N8O3/c1-31(18(34)15-8-26-29-27-15)9-12(20)4-5-32-10-16(28-30-32)17(33)25-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,25,33)(H,26,27,29)
InChIKeyDDECHBAWXZFTDM-UHFFFAOYSA-N
XLogP1.86
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 139451693) is 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CN(CC(F)CCn1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)nn1)C(=O)c1cn[nH]n1.
What is the InChIKey of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DDECHBAWXZFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N8O3/c1-31(18(34)15-8-26-29-27-15)9-12(20)4-5-32-10-16(28-30-32)17(33)25-7-11-6-13(2-3-14(11)21)35-19(22,23)24/h2-3,6,8,10,12H,4-5,7,9H2,1H3,(H,25,33)(H,26,27,29).
What are the key properties of 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 139451693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).