(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide

C26H33FN2O — CID 23051372

IUPAC(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCC(C)(c1ccc(F)cc1)C1(/C=C/C(=O)NCCCCc2cccnc2)CC1
InChIInChI=1S/C26H33FN2O/c1-3-14-25(2,22-9-11-23(27)12-10-22)26(16-17-26)15-13-24(30)29-19-5-4-7-21-8-6-18-28-20-21/h6,8-13,15,18,20H,3-5,7,14,16-17,19H2,1-2H3,(H,29,30)/b15-13+
InChIKeyPRCNSSVKNHVEAD-FYWRMAATSA-N
MW408.56 g/mol
LogP5.75
Rot. Bonds11

About (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide

(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (PubChem CID 23051372) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
PubChem CID23051372
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCC(C)(c1ccc(F)cc1)C1(/C=C/C(=O)NCCCCc2cccnc2)CC1
InChIInChI=1S/C26H33FN2O/c1-3-14-25(2,22-9-11-23(27)12-10-22)26(16-17-26)15-13-24(30)29-19-5-4-7-21-8-6-18-28-20-21/h6,8-13,15,18,20H,3-5,7,14,16-17,19H2,1-2H3,(H,29,30)/b15-13+
InChIKeyPRCNSSVKNHVEAD-FYWRMAATSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-[2-(3-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)acetamide
CID 18639418
2-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)acetamide
CID 54241832
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
(2Z)-5,5-diphenyl-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 14347364
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 88605091
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 22840497
3-amino-2-(4-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 155040377
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (CID 23051372) is (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide is CCCC(C)(c1ccc(F)cc1)C1(/C=C/C(=O)NCCCCc2cccnc2)CC1.
What is the InChIKey of (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The InChIKey is PRCNSSVKNHVEAD-FYWRMAATSA-N. The full InChI is InChI=1S/C26H33FN2O/c1-3-14-25(2,22-9-11-23(27)12-10-22)26(16-17-26)15-13-24(30)29-19-5-4-7-21-8-6-18-28-20-21/h6,8-13,15,18,20H,3-5,7,14,16-17,19H2,1-2H3,(H,29,30)/b15-13+.
What are the key properties of (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
(E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide has a molecular weight of 408.56 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-fluorophenyl)pentan-2-yl]cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 23051372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).