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

C29H27F5N6O4 — CID 118622248

IUPAC1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCC(C(=O)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F)c1ccccc1
InChIInChI=1S/C29H27F5N6O4/c1-18(20-7-3-2-4-8-20)26(41)36-23-11-13-39(28(43)25(23)31)12-10-21(30)16-40-17-24(37-38-40)27(42)35-15-19-6-5-9-22(14-19)44-29(32,33)34/h2-9,11,13-14,17-18,21H,10,12,15-16H2,1H3,(H,35,42)(H,36,41)
InChIKeyYDKSJOWYIYWONM-UHFFFAOYSA-N
MW618.56 g/mol
LogP4.58
Rot. Bonds12

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

1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622248) has the molecular formula C29H27F5N6O4 and a molecular weight of 618.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118622248
Molecular FormulaC29H27F5N6O4
Molecular Weight618.56 g/mol
Exact Mass618.20
IUPAC Name1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCC(C(=O)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F)c1ccccc1
InChIInChI=1S/C29H27F5N6O4/c1-18(20-7-3-2-4-8-20)26(41)36-23-11-13-39(28(43)25(23)31)12-10-21(30)16-40-17-24(37-38-40)27(42)35-15-19-6-5-9-22(14-19)44-29(32,33)34/h2-9,11,13-14,17-18,21H,10,12,15-16H2,1H3,(H,35,42)(H,36,41)
InChIKeyYDKSJOWYIYWONM-UHFFFAOYSA-N
XLogP4.58
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622248) is 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CC(C(=O)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1F)c1ccccc1.
What is the InChIKey of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is YDKSJOWYIYWONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O4/c1-18(20-7-3-2-4-8-20)26(41)36-23-11-13-39(28(43)25(23)31)12-10-21(30)16-40-17-24(37-38-40)27(42)35-15-19-6-5-9-22(14-19)44-29(32,33)34/h2-9,11,13-14,17-18,21H,10,12,15-16H2,1H3,(H,35,42)(H,36,41).
What are the key properties of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 618.56 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-(2-phenylpropanoylamino)-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).