2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid

C20H21ClFNO3 — CID 136550465

IUPAC2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C20H21ClFNO3/c21-18-15(2-1-3-17(18)20(25)26)12-23-10-8-14(9-11-23)19(24)13-4-6-16(22)7-5-13/h1-7,14,19,24H,8-12H2,(H,25,26)
InChIKeyQFXJHGOUIXRRJX-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid

2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 136550465) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID136550465
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C20H21ClFNO3/c21-18-15(2-1-3-17(18)20(25)26)12-23-10-8-14(9-11-23)19(24)13-4-6-16(22)7-5-13/h1-7,14,19,24H,8-12H2,(H,25,26)
InChIKeyQFXJHGOUIXRRJX-UHFFFAOYSA-N
XLogP4.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550477
2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550473
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 111109219
(4-fluorophenyl)-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methanol
CID 111434911
4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
CID 111109176
(4-fluorophenyl)-[1-(1,2-oxazol-5-ylmethyl)piperidin-4-yl]methanol
CID 167986384
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid
CID 129401525
N-ethyl-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109172
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (CID 136550465) is 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)c1Cl.
What is the InChIKey of 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is QFXJHGOUIXRRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c21-18-15(2-1-3-17(18)20(25)26)12-23-10-8-14(9-11-23)19(24)13-4-6-16(22)7-5-13/h1-7,14,19,24H,8-12H2,(H,25,26).
What are the key properties of 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 377.84 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).