N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide

C25H21F5N4O — CID 10096994

IUPACN-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCc1ccc(C#N)c(-c2ccc(C(C)Nc3nccc(C)c3NC(=O)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F5N4O/c1-14-4-5-19(13-31)20(12-14)18-8-6-17(7-9-18)16(3)33-22-21(15(2)10-11-32-22)34-23(35)24(26,27)25(28,29)30/h4-12,16H,1-3H3,(H,32,33)(H,34,35)
InChIKeyKIXYLKIKMHAFHP-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.55
Rot. Bonds6

About N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide

N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 10096994) has the molecular formula C25H21F5N4O and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID10096994
Molecular FormulaC25H21F5N4O
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC NameN-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCc1ccc(C#N)c(-c2ccc(C(C)Nc3nccc(C)c3NC(=O)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F5N4O/c1-14-4-5-19(13-31)20(12-14)18-8-6-17(7-9-18)16(3)33-22-21(15(2)10-11-32-22)34-23(35)24(26,27)25(28,29)30/h4-12,16H,1-3H3,(H,32,33)(H,34,35)
InChIKeyKIXYLKIKMHAFHP-UHFFFAOYSA-N
XLogP6.55
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide with MolForge

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Related Compounds

2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid
CID 10324760
N-[2-[1-[4-(2,3-dichlorophenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10050911
N-[4-chloro-2-[[(1R)-1-[4-(2-cyano-3-fluorophenyl)phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11259064
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]pyridine-3-carbonitrile
CID 42893054
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
N-[4-[(1S)-1-[(3-cyano-4-methyl-2-pyridinyl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 125137451
4-[1-[(2-chloro-4-methyl-3-pyridinyl)amino]ethyl]benzonitrile
CID 65482779
N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10075786
4-methyl-2-(4-phosphorosophenyl)benzonitrile
CID 157224244
(2S)-2-[(3-cyano-4-methyl-2-pyridinyl)amino]propanoic acid
CID 122049397
2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214140

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide (CID 10096994) is N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide is Cc1ccc(C#N)c(-c2ccc(C(C)Nc3nccc(C)c3NC(=O)C(F)(F)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is KIXYLKIKMHAFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O/c1-14-4-5-19(13-31)20(12-14)18-8-6-17(7-9-18)16(3)33-22-21(15(2)10-11-32-22)34-23(35)24(26,27)25(28,29)30/h4-12,16H,1-3H3,(H,32,33)(H,34,35).
What are the key properties of N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide?
N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 488.46 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(2-cyano-5-methylphenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 10096994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).