4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid

C21H23ClFN3O4 — CID 69243508

IUPAC4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCOc1ncc(C(NC(=O)CC2CCN(C(=O)O)CC2)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H23ClFN3O4/c1-30-20-17(22)11-15(12-24-20)19(14-2-4-16(23)5-3-14)25-18(27)10-13-6-8-26(9-7-13)21(28)29/h2-5,11-13,19H,6-10H2,1H3,(H,25,27)(H,28,29)
InChIKeyLGFBWPRVGWIULO-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.87
Rot. Bonds6

About 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid

4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid (PubChem CID 69243508) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
PubChem CID69243508
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCOc1ncc(C(NC(=O)CC2CCN(C(=O)O)CC2)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H23ClFN3O4/c1-30-20-17(22)11-15(12-24-20)19(14-2-4-16(23)5-3-14)25-18(27)10-13-6-8-26(9-7-13)21(28)29/h2-5,11-13,19H,6-10H2,1H3,(H,25,27)(H,28,29)
InChIKeyLGFBWPRVGWIULO-UHFFFAOYSA-N
XLogP3.87
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid (CID 69243508) is 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid is COc1ncc(C(NC(=O)CC2CCN(C(=O)O)CC2)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
The InChIKey is LGFBWPRVGWIULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-30-20-17(22)11-15(12-24-20)19(14-2-4-16(23)5-3-14)25-18(27)10-13-6-8-26(9-7-13)21(28)29/h2-5,11-13,19H,6-10H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid?
4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid has a molecular weight of 435.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69243508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).