N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C25H22ClFN2O2 — CID 74501509

IUPACN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H22ClFN2O2/c1-19(26)18-31-24-11-8-21(9-12-24)16-29(17-23-7-2-3-14-28-23)25(30)13-10-20-5-4-6-22(27)15-20/h2-15H,1,16-18H2
InChIKeyNLBMFAFSLZCRQO-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.59
Rot. Bonds9

About N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 74501509) has the molecular formula C25H22ClFN2O2 and a molecular weight of 436.91 g/mol. Its IUPAC name is N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID74501509
Molecular FormulaC25H22ClFN2O2
Molecular Weight436.91 g/mol
Exact Mass436.14
IUPAC NameN-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H22ClFN2O2/c1-19(26)18-31-24-11-8-21(9-12-24)16-29(17-23-7-2-3-14-28-23)25(30)13-10-20-5-4-6-22(27)15-20/h2-15H,1,16-18H2
InChIKeyNLBMFAFSLZCRQO-UHFFFAOYSA-N
XLogP5.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 26276742
3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 76878663
(E)-N-(2-methoxyethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55985412
3-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 76868208
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921212
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55618491
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108906181
N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 154862277
(E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]prop-2-enamide
CID 42275729
(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 166435672
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 71960890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 74501509) is N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)C=Cc2cccc(F)c2)cc1.
What is the InChIKey of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is NLBMFAFSLZCRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2/c1-19(26)18-31-24-11-8-21(9-12-24)16-29(17-23-7-2-3-14-28-23)25(30)13-10-20-5-4-6-22(27)15-20/h2-15H,1,16-18H2.
What are the key properties of N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 436.91 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloroprop-2-enoxy)phenyl]methyl]-3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 74501509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).