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

C22H22FN3O — CID 51123723

IUPAC(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H22FN3O/c23-20-7-4-18(5-8-20)16-26-12-10-21(11-13-26)25-22(27)9-6-17-2-1-3-19(14-17)15-24/h1-9,14,21H,10-13,16H2,(H,25,27)/b9-6+
InChIKeyPQQQHRNRASFFHK-RMKNXTFCSA-N
MW363.44 g/mol
LogP3.49
Rot. Bonds5

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

(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 51123723) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
PubChem CID51123723
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H22FN3O/c23-20-7-4-18(5-8-20)16-26-12-10-21(11-13-26)25-22(27)9-6-17-2-1-3-19(14-17)15-24/h1-9,14,21H,10-13,16H2,(H,25,27)/b9-6+
InChIKeyPQQQHRNRASFFHK-RMKNXTFCSA-N
XLogP3.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)prop-2-enamide
CID 8590045
(E)-3-(3-cyanophenyl)-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]prop-2-enamide
CID 75407593
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 10138606
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
N-(1-acetylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 71901760
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 71901761
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 126711751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide (CID 51123723) is (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide is N#Cc1cccc(/C=C/C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is PQQQHRNRASFFHK-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22FN3O/c23-20-7-4-18(5-8-20)16-26-12-10-21(11-13-26)25-22(27)9-6-17-2-1-3-19(14-17)15-24/h1-9,14,21H,10-13,16H2,(H,25,27)/b9-6+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 51123723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).