N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C31H29F8N3O3 — CID 118516126

IUPACN-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(C#N)cc3)C(=O)NC(C3CCC(OCCCC(F)(F)F)CC3)(C(F)(F)F)C2(F)F)cc1
InChIInChI=1S/C31H29F8N3O3/c1-18-3-7-20(8-4-18)25-24(26(43)41-22-11-5-19(17-40)6-12-22)27(44)42-29(30(25,35)36,31(37,38)39)21-9-13-23(14-10-21)45-16-2-15-28(32,33)34/h3-8,11-12,21,23H,2,9-10,13-16H2,1H3,(H,41,43)(H,42,44)
InChIKeyQYLWOLWBVHSEEF-UHFFFAOYSA-N
MW643.58 g/mol
LogP7.24
Rot. Bonds8

About N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 118516126) has the molecular formula C31H29F8N3O3 and a molecular weight of 643.58 g/mol. Its IUPAC name is N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID118516126
Molecular FormulaC31H29F8N3O3
Molecular Weight643.58 g/mol
Exact Mass643.21
IUPAC NameN-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(C#N)cc3)C(=O)NC(C3CCC(OCCCC(F)(F)F)CC3)(C(F)(F)F)C2(F)F)cc1
InChIInChI=1S/C31H29F8N3O3/c1-18-3-7-20(8-4-18)25-24(26(43)41-22-11-5-19(17-40)6-12-22)27(44)42-29(30(25,35)36,31(37,38)39)21-9-13-23(14-10-21)45-16-2-15-28(32,33)34/h3-8,11-12,21,23H,2,9-10,13-16H2,1H3,(H,41,43)(H,42,44)
InChIKeyQYLWOLWBVHSEEF-UHFFFAOYSA-N
XLogP7.24
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71582673
N-(4-cyanophenyl)-3-piperidin-4-yloxypropanamide
CID 63875090
N-(1-methylimidazol-4-yl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362736
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
(2S)-4-(4-methylphenyl)-6-oxo-N-pentylsulfonyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 163476474
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
N-[4-(4-cyanophenyl)phenyl]-4-[7-(2-methylprop-2-enoxy)heptoxy]benzamide
CID 70363990
N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazine-2-carboxamide
CID 122362777
(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 71582675
N-(4-cyanophenyl)-2-hexoxyacetamide
CID 29001744
N-(4-cyanophenyl)-2,2-bis(4-methylphenyl)cyclopropane-1-carboxamide
CID 2832320
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 118516126) is N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccc(C#N)cc3)C(=O)NC(C3CCC(OCCCC(F)(F)F)CC3)(C(F)(F)F)C2(F)F)cc1.
What is the InChIKey of N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is QYLWOLWBVHSEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F8N3O3/c1-18-3-7-20(8-4-18)25-24(26(43)41-22-11-5-19(17-40)6-12-22)27(44)42-29(30(25,35)36,31(37,38)39)21-9-13-23(14-10-21)45-16-2-15-28(32,33)34/h3-8,11-12,21,23H,2,9-10,13-16H2,1H3,(H,41,43)(H,42,44).
What are the key properties of N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 643.58 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)cyclohexyl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 118516126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).