1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C28H26F4N6O4 — CID 118622468

IUPAC1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F
InChIInChI=1S/C28H26F4N6O4/c29-25-22(34-24(39)16-19-7-2-1-3-8-19)11-14-37(27(25)41)12-4-5-13-38-18-23(35-36-38)26(40)33-17-20-9-6-10-21(15-20)42-28(30,31)32/h1-3,6-11,14-15,18H,4-5,12-13,16-17H2,(H,33,40)(H,34,39)
InChIKeyKJIOCEDXGBGTQT-UHFFFAOYSA-N
MW586.55 g/mol
LogP4.07
Rot. Bonds12

About 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622468) has the molecular formula C28H26F4N6O4 and a molecular weight of 586.55 g/mol. Its IUPAC name is 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118622468
Molecular FormulaC28H26F4N6O4
Molecular Weight586.55 g/mol
Exact Mass586.20
IUPAC Name1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F
InChIInChI=1S/C28H26F4N6O4/c29-25-22(34-24(39)16-19-7-2-1-3-8-19)11-14-37(27(25)41)12-4-5-13-38-18-23(35-36-38)26(40)33-17-20-9-6-10-21(15-20)42-28(30,31)32/h1-3,6-11,14-15,18H,4-5,12-13,16-17H2,(H,33,40)(H,34,39)
InChIKeyKJIOCEDXGBGTQT-UHFFFAOYSA-N
XLogP4.07
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622468) is 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F.
What is the InChIKey of 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is KJIOCEDXGBGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O4/c29-25-22(34-24(39)16-19-7-2-1-3-8-19)11-14-37(27(25)41)12-4-5-13-38-18-23(35-36-38)26(40)33-17-20-9-6-10-21(15-20)42-28(30,31)32/h1-3,6-11,14-15,18H,4-5,12-13,16-17H2,(H,33,40)(H,34,39).
What are the key properties of 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).