N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide

C23H19F3N2O3 — CID 25159388

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#CCO)CC2(c3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-13-18(8-7-16(19)14-27)28-20(30)22(31,9-4-12-29)15-21(10-11-21)17-5-2-1-3-6-17/h1-3,5-8,13,29,31H,10-12,15H2,(H,28,30)
InChIKeyFZTHCGRVHLBIJK-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.36
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide (PubChem CID 25159388) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
PubChem CID25159388
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#CCO)CC2(c3ccccc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-13-18(8-7-16(19)14-27)28-20(30)22(31,9-4-12-29)15-21(10-11-21)17-5-2-1-3-6-17/h1-3,5-8,13,29,31H,10-12,15H2,(H,28,30)
InChIKeyFZTHCGRVHLBIJK-UHFFFAOYSA-N
XLogP3.36
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide
CID 25159392
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide (CID 25159388) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide is N#Cc1ccc(NC(=O)C(O)(C#CCO)CC2(c3ccccc3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide?
The InChIKey is FZTHCGRVHLBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)19-13-18(8-7-16(19)14-27)28-20(30)22(31,9-4-12-29)15-21(10-11-21)17-5-2-1-3-6-17/h1-3,5-8,13,29,31H,10-12,15H2,(H,28,30).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide has a molecular weight of 428.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide is sourced from PubChem (CID 25159388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).