1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C18H19ClN2O3 — CID 119025597

IUPAC1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3Cl)cn2)CC1
InChIInChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)
InChIKeyZHEDDGBFOGXDOY-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.20
Rot. Bonds4

About 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 119025597) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID119025597
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3Cl)cn2)CC1
InChIInChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24)
InChIKeyZHEDDGBFOGXDOY-UHFFFAOYSA-N
XLogP3.20
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[5-[3-(Hydroxymethyl)-2,5-dimethylphenyl]-2-pyridinyl]piperidin-4-yl]acetic acid
CID 137631799
1-{5-[2-Fluoro-5-(Hydroxymethyl)phenyl]pyridin-2-Yl}piperidine-4-Carboxylic Acid
CID 119025595
4-(4-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56871751
4-(2-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
CID 56879646
[3-[2-Amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]methanol
CID 70694476
1-(4-Chlorophenyl)-2-[4-(2-pyridyl)piperazino]-1-ethanol
CID 53180161
4'-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid ethyl ester
CID 66813165
1-[4-[3-(2-Chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 66813257
2-[5-Chloro-2-(hydroxymethyl)phenyl]-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanone
CID 148531903
1-(4-Chlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 46557662
(4-Chlorophenyl)-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanol
CID 60279815
(4-Chlorophenyl)-[1-(6-fluoro-2-pyridinyl)piperidin-4-yl]methanol
CID 60283209

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 119025597) is 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3Cl)cn2)CC1.
What is the InChIKey of 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is ZHEDDGBFOGXDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-16-3-1-12(11-22)9-15(16)14-2-4-17(20-10-14)21-7-5-13(6-8-21)18(23)24/h1-4,9-10,13,22H,5-8,11H2,(H,23,24).
What are the key properties of 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 346.81 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-chloro-5-(hydroxymethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119025597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).