6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide

About 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide

6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 58831106) has the molecular formula C45H34F5N5O and a molecular weight of 755.79 g/mol. Its IUPAC name is 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID	58831106
Molecular Formula	C45H34F5N5O
Molecular Weight	755.79 g/mol
Exact Mass	755.27
IUPAC Name	6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide
SMILES	CC(C)(c1cc(N(c2ccccc2)c2ccccc2)cc(C(=O)NC(F)(F)F)n1)c1cc(N(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2F)n1
InChI	InChI=1S/C45H34F5N5O/c1-44(2,42-29-36(27-40(52-42)43(56)53-45(48,49)50)55(33-19-11-5-12-20-33)34-21-13-6-14-22-34)41-28-35(26-39(51-41)37-24-23-30(46)25-38(37)47)54(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-29H,1-2H3,(H,53,56)
InChIKey	CGILAJAZFWVIPB-UHFFFAOYSA-N
XLogP	11.94
TPSA	61.36 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide (CID 58831106) is 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(c1cc(N(c2ccccc2)c2ccccc2)cc(C(=O)NC(F)(F)F)n1)c1cc(N(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2F)n1.

What is the InChIKey of 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is CGILAJAZFWVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F5N5O/c1-44(2,42-29-36(27-40(52-42)43(56)53-45(48,49)50)55(33-19-11-5-12-20-33)34-21-13-6-14-22-34)41-28-35(26-39(51-41)37-24-23-30(46)25-38(37)47)54(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-29H,1-2H3,(H,53,56).

What are the key properties of 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide?

6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 755.79 g/mol, XLogP of 11.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(2,4-difluorophenyl)-4-(N-phenylanilino)-2-pyridinyl]propan-2-yl]-4-(N-phenylanilino)-N-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58831106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).