(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

C20H20FN3O3 — CID 68963274

IUPAC(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC2CCN(C(=O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C20H20FN3O3/c21-16-5-3-15(4-6-16)20(27)24-11-9-17(10-12-24)23-18-7-1-14(13-22-18)2-8-19(25)26/h1-8,13,17H,9-12H2,(H,22,23)(H,25,26)/b8-2+
InChIKeyIBMCJXORJAJVMJ-KRXBUXKQSA-N
MW369.40 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68963274) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68963274
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC2CCN(C(=O)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C20H20FN3O3/c21-16-5-3-15(4-6-16)20(27)24-11-9-17(10-12-24)23-18-7-1-14(13-22-18)2-8-19(25)26/h1-8,13,17H,9-12H2,(H,22,23)(H,25,26)/b8-2+
InChIKeyIBMCJXORJAJVMJ-KRXBUXKQSA-N
XLogP3.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637357
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637895
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 87637894
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960336
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125304
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87636752
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68963274) is (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC2CCN(C(=O)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IBMCJXORJAJVMJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-16-5-3-15(4-6-16)20(27)24-11-9-17(10-12-24)23-18-7-1-14(13-22-18)2-8-19(25)26/h1-8,13,17H,9-12H2,(H,22,23)(H,25,26)/b8-2+.
What are the key properties of (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68963274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).