3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid

C18H18ClFN2O2 — CID 56867135

IUPAC3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncccc2F)C1
InChIInChI=1S/C18H18ClFN2O2/c19-14-5-1-4-13(10-14)11-18(17(23)24)7-3-9-22(12-18)16-15(20)6-2-8-21-16/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,23,24)
InChIKeyIESGEADFIMIWIY-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.79
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid

3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid (PubChem CID 56867135) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
PubChem CID56867135
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncccc2F)C1
InChIInChI=1S/C18H18ClFN2O2/c19-14-5-1-4-13(10-14)11-18(17(23)24)7-3-9-22(12-18)16-15(20)6-2-8-21-16/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,23,24)
InChIKeyIESGEADFIMIWIY-UHFFFAOYSA-N
XLogP3.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(4-chlorophenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylate
CID 44420964
2-[3-[4-(Trifluoromethyl)pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777174
US9802924, Entry 36
CID 86272895
2-[3-(3-Chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinonitrile
CID 56751842
4-(2-Chlorobenzyl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
CID 56865673
3-(4-Fluorobenzyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56868415
4-(4-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56871751
1-(2-Aminopyrimidin-4-yl)-3-(2-fluorobenzyl)piperidine-3-carboxylic acid
CID 56875218
4-(2-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56879646
3-(2-Fluorobenzyl)-1-pyrimidin-2-ylpiperidine-3-carboxylic acid
CID 56880486
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396
2-[1-[2-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 6734967

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid (CID 56867135) is 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid is O=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncccc2F)C1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid?
The InChIKey is IESGEADFIMIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-14-5-1-4-13(10-14)11-18(17(23)24)7-3-9-22(12-18)16-15(20)6-2-8-21-16/h1-2,4-6,8,10H,3,7,9,11-12H2,(H,23,24).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid?
3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid has a molecular weight of 348.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56867135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).