(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide

C21H22ClFN2O — CID 8590045

IUPAC(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O/c22-18-7-4-17(5-8-18)15-25-12-10-20(11-13-25)24-21(26)9-6-16-2-1-3-19(23)14-16/h1-9,14,20H,10-13,15H2,(H,24,26)/b9-6+
InChIKeyYFOOWXOIWMIXCG-RMKNXTFCSA-N
MW372.87 g/mol
LogP4.27
Rot. Bonds5

About (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 8590045) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID8590045
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O/c22-18-7-4-17(5-8-18)15-25-12-10-20(11-13-25)24-21(26)9-6-16-2-1-3-19(23)14-16/h1-9,14,20H,10-13,15H2,(H,24,26)/b9-6+
InChIKeyYFOOWXOIWMIXCG-RMKNXTFCSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 51123723
N-(1-acetylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 71901760
3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 74880395
(E)-3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389280
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
1-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 45019171
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
1-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119835913
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7582521
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56569607

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide (CID 8590045) is (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is YFOOWXOIWMIXCG-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-18-7-4-17(5-8-18)15-25-12-10-20(11-13-25)24-21(26)9-6-16-2-1-3-19(23)14-16/h1-9,14,20H,10-13,15H2,(H,24,26)/b9-6+.
What are the key properties of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 372.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 8590045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).