N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide

C25H19F4N3O3S — CID 67323972

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide
SMILESCC(C)(CNC(=O)c1cncc(-c2ccc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H19F4N3O3S/c1-24(2,20-12-35-23(32-20)14-3-5-17(26)6-4-14)13-31-22(34)16-9-15(10-30-11-16)18-7-8-19(36-18)21(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34)
InChIKeyYKFNCRCSJOADEC-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.06
Rot. Bonds7

About N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide (PubChem CID 67323972) has the molecular formula C25H19F4N3O3S and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide
PubChem CID67323972
Molecular FormulaC25H19F4N3O3S
Molecular Weight517.50 g/mol
Exact Mass517.11
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide
SMILESCC(C)(CNC(=O)c1cncc(-c2ccc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H19F4N3O3S/c1-24(2,20-12-35-23(32-20)14-3-5-17(26)6-4-14)13-31-22(34)16-9-15(10-30-11-16)18-7-8-19(36-18)21(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34)
InChIKeyYKFNCRCSJOADEC-UHFFFAOYSA-N
XLogP6.06
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide (CID 67323972) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide is CC(C)(CNC(=O)c1cncc(-c2ccc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is YKFNCRCSJOADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O3S/c1-24(2,20-12-35-23(32-20)14-3-5-17(26)6-4-14)13-31-22(34)16-9-15(10-30-11-16)18-7-8-19(36-18)21(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-5-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67323972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).