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'}

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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).