1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide

C23H27FN4O3 — CID 56547916

IUPAC1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C1
InChIInChI=1S/C23H27FN4O3/c24-20-14-17(6-8-21(20)31-19-5-1-10-26-15-19)7-9-22(29)27-11-3-13-28-12-2-4-18(16-28)23(25)30/h1,5-10,14-15,18H,2-4,11-13,16H2,(H2,25,30)(H,27,29)/b9-7+
InChIKeyMRDZJPVADRDTSX-VQHVLOKHSA-N
MW426.49 g/mol
LogP2.73
Rot. Bonds9

About 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 56547916) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID56547916
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(CCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C1
InChIInChI=1S/C23H27FN4O3/c24-20-14-17(6-8-21(20)31-19-5-1-10-26-15-19)7-9-22(29)27-11-3-13-28-12-2-4-18(16-28)23(25)30/h1,5-10,14-15,18H,2-4,11-13,16H2,(H2,25,30)(H,27,29)/b9-7+
InChIKeyMRDZJPVADRDTSX-VQHVLOKHSA-N
XLogP2.73
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one
CID 56511102
1-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide
CID 56547786
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[2-(3-methoxy-4-methylphenyl)ethyl]prop-2-enamide
CID 166213046
(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 56578279
1-[3-[(5-fluoro-3-pyridinyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 118767012
(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166255508
(E)-3-(4-acetamidophenyl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]prop-2-enamide
CID 47740224
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
(3R)-1-[3-[[3-(4-fluorophenyl)benzoyl]amino]propyl]piperidine-3-carboxamide
CID 125172984
1-[3-[[3-(4-fluorophenyl)benzoyl]amino]propyl]piperidine-3-carboxamide
CID 118780803

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide (CID 56547916) is 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide is NC(=O)C1CCCN(CCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)C1.
What is the InChIKey of 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is MRDZJPVADRDTSX-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H27FN4O3/c24-20-14-17(6-8-21(20)31-19-5-1-10-26-15-19)7-9-22(29)27-11-3-13-28-12-2-4-18(16-28)23(25)30/h1,5-10,14-15,18H,2-4,11-13,16H2,(H2,25,30)(H,27,29)/b9-7+.
What are the key properties of 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 56547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).