N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide

C28H23F4N3O2 — CID 174934510

IUPACN-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide
SMILESN#Cc1ccc(CN2CC=C(c3ccc(C(F)(F)F)cc3)C=C2N(C(=O)C2CC2)C(=O)C2CC2)cc1F
InChIInChI=1S/C28H23F4N3O2/c29-24-13-17(1-2-22(24)15-33)16-34-12-11-21(18-7-9-23(10-8-18)28(30,31)32)14-25(34)35(26(36)19-3-4-19)27(37)20-5-6-20/h1-2,7-11,13-14,19-20H,3-6,12,16H2
InChIKeyUJNMMTDJCSZPKK-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.63
Rot. Bonds6

About N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide

N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide (PubChem CID 174934510) has the molecular formula C28H23F4N3O2 and a molecular weight of 509.50 g/mol. Its IUPAC name is N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide
PubChem CID174934510
Molecular FormulaC28H23F4N3O2
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC NameN-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide
SMILESN#Cc1ccc(CN2CC=C(c3ccc(C(F)(F)F)cc3)C=C2N(C(=O)C2CC2)C(=O)C2CC2)cc1F
InChIInChI=1S/C28H23F4N3O2/c29-24-13-17(1-2-22(24)15-33)16-34-12-11-21(18-7-9-23(10-8-18)28(30,31)32)14-25(34)35(26(36)19-3-4-19)27(37)20-5-6-20/h1-2,7-11,13-14,19-20H,3-6,12,16H2
InChIKeyUJNMMTDJCSZPKK-UHFFFAOYSA-N
XLogP5.63
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 150538072
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
CID 166668823
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
4-(cyclobutanecarbonyl)-2-fluorobenzonitrile
CID 130136934
2-fluoro-4-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]benzonitrile
CID 100670320
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 150763087
2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide?
The IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide (CID 174934510) is N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide?
The canonical SMILES for N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide is N#Cc1ccc(CN2CC=C(c3ccc(C(F)(F)F)cc3)C=C2N(C(=O)C2CC2)C(=O)C2CC2)cc1F.
What is the InChIKey of N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide?
The InChIKey is UJNMMTDJCSZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2/c29-24-13-17(1-2-22(24)15-33)16-34-12-11-21(18-7-9-23(10-8-18)28(30,31)32)14-25(34)35(26(36)19-3-4-19)27(37)20-5-6-20/h1-2,7-11,13-14,19-20H,3-6,12,16H2.
What are the key properties of N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide?
N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide has a molecular weight of 509.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-3-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2H-pyridin-6-yl]-N-(cyclopropanecarbonyl)cyclopropanecarboxamide is sourced from PubChem (CID 174934510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).