N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H20F3N5O2 — CID 168929507

IUPACN-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1nccc(-c2cccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c2)c1C#N
InChIInChI=1S/C28H20F3N5O2/c1-16-6-7-21(36-27(38)20-8-10-33-25(13-20)28(29,30)31)14-23(16)19-5-3-4-18(12-19)22-9-11-34-26(24(22)15-32)35-17(2)37/h3-14H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNHIIBXJQBNAUFL-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.22
Rot. Bonds5

About N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929507) has the molecular formula C28H20F3N5O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929507
Molecular FormulaC28H20F3N5O2
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC NameN-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1nccc(-c2cccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c2)c1C#N
InChIInChI=1S/C28H20F3N5O2/c1-16-6-7-21(36-27(38)20-8-10-33-25(13-20)28(29,30)31)14-23(16)19-5-3-4-18(12-19)22-9-11-34-26(24(22)15-32)35-17(2)37/h3-14H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNHIIBXJQBNAUFL-UHFFFAOYSA-N
XLogP6.22
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929507) is N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)Nc1nccc(-c2cccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c2)c1C#N.
What is the InChIKey of N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NHIIBXJQBNAUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O2/c1-16-6-7-21(36-27(38)20-8-10-33-25(13-20)28(29,30)31)14-23(16)19-5-3-4-18(12-19)22-9-11-34-26(24(22)15-32)35-17(2)37/h3-14H,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-acetamido-3-cyano-4-pyridinyl)phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).