2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride

C15H19ClF3NO3 — CID 171385032

IUPAC2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCOc1ccc(CN2CCC(C(F)(F)F)CC2)cc1C(=O)O.Cl
InChIInChI=1S/C15H18F3NO3.ClH/c1-22-13-3-2-10(8-12(13)14(20)21)9-19-6-4-11(5-7-19)15(16,17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,20,21);1H
InChIKeyBFQWNDKPIOXOKY-UHFFFAOYSA-N
MW353.77 g/mol
LogP3.59
Rot. Bonds4

About 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride

2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride (PubChem CID 171385032) has the molecular formula C15H19ClF3NO3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
PubChem CID171385032
Molecular FormulaC15H19ClF3NO3
Molecular Weight353.77 g/mol
Exact Mass353.10
IUPAC Name2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
SMILESCOc1ccc(CN2CCC(C(F)(F)F)CC2)cc1C(=O)O.Cl
InChIInChI=1S/C15H18F3NO3.ClH/c1-22-13-3-2-10(8-12(13)14(20)21)9-19-6-4-11(5-7-19)15(16,17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,20,21);1H
InChIKeyBFQWNDKPIOXOKY-UHFFFAOYSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99933001
5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 11743551
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
5-[[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]methyl]-2-methoxybenzoic acid
CID 163305071
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride (CID 171385032) is 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride is COc1ccc(CN2CCC(C(F)(F)F)CC2)cc1C(=O)O.Cl.
What is the InChIKey of 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is BFQWNDKPIOXOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3.ClH/c1-22-13-3-2-10(8-12(13)14(20)21)9-19-6-4-11(5-7-19)15(16,17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,20,21);1H.
What are the key properties of 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride?
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 353.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171385032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).