1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C21H22FNO — CID 76868299

IUPAC1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H22FNO/c22-20-8-4-7-19(16-20)15-18-11-13-23(14-12-18)21(24)10-9-17-5-2-1-3-6-17/h1-10,16,18H,11-15H2
InChIKeyPTFGLEDUEIVVNU-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.32
Rot. Bonds4

About 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 76868299) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID76868299
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H22FNO/c22-20-8-4-7-19(16-20)15-18-11-13-23(14-12-18)21(24)10-9-17-5-2-1-3-6-17/h1-10,16,18H,11-15H2
InChIKeyPTFGLEDUEIVVNU-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 8676972
(1-aminocyclopentyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 119296753
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 55971143

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 76868299) is 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCC(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PTFGLEDUEIVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c22-20-8-4-7-19(16-20)15-18-11-13-23(14-12-18)21(24)10-9-17-5-2-1-3-6-17/h1-10,16,18H,11-15H2.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 323.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 76868299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).