3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide

C21H22FN3O2 — CID 24632180

IUPAC3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O2/c22-17-8-4-15(5-9-17)6-11-20(26)24-18-14-16(21(23)27)7-10-19(18)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H2,23,27)(H,24,26)/b11-6+
InChIKeyRGEWWDFNHAKRFP-IZZDOVSWSA-N
MW367.42 g/mol
LogP3.57
Rot. Bonds5

About 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide

3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 24632180) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID24632180
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN3O2/c22-17-8-4-15(5-9-17)6-11-20(26)24-18-14-16(21(23)27)7-10-19(18)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H2,23,27)(H,24,26)/b11-6+
InChIKeyRGEWWDFNHAKRFP-IZZDOVSWSA-N
XLogP3.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091
3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41270258
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55554073
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614186
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24675985
N-cyclopropyl-4-[(E)-3-oxo-3-(2-piperidin-1-ylanilino)prop-1-enyl]benzamide
CID 46604384
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
methyl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55516644

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide (CID 24632180) is 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is RGEWWDFNHAKRFP-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-8-4-15(5-9-17)6-11-20(26)24-18-14-16(21(23)27)7-10-19(18)25-12-2-1-3-13-25/h4-11,14H,1-3,12-13H2,(H2,23,27)(H,24,26)/b11-6+.
What are the key properties of 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 367.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 24632180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).