4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

C22H22F3NO5 — CID 175154639

IUPAC4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H22F3NO5/c1-30-20(27)16-4-2-3-15(11-16)18-6-5-17(12-19(18)22(23,24)25)31-13-14-7-9-26(10-8-14)21(28)29/h2-6,11-12,14H,7-10,13H2,1H3,(H,28,29)
InChIKeyQMBQHEHHVCMNMK-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.93
Rot. Bonds5

About 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid

4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 175154639) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID175154639
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2C(F)(F)F)c1
InChIInChI=1S/C22H22F3NO5/c1-30-20(27)16-4-2-3-15(11-16)18-6-5-17(12-19(18)22(23,24)25)31-13-14-7-9-26(10-8-14)21(28)29/h2-6,11-12,14H,7-10,13H2,1H3,(H,28,29)
InChIKeyQMBQHEHHVCMNMK-UHFFFAOYSA-N
XLogP4.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
CID 118109676
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109669
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 175665845
4-[3-(4-methoxycarbonyl-2-methylphenoxy)propyl]piperidine-1-carboxylic acid
CID 141206480

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 175154639) is 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is COC(=O)c1cccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2C(F)(F)F)c1.
What is the InChIKey of 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is QMBQHEHHVCMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-30-20(27)16-4-2-3-15(11-16)18-6-5-17(12-19(18)22(23,24)25)31-13-14-7-9-26(10-8-14)21(28)29/h2-6,11-12,14H,7-10,13H2,1H3,(H,28,29).
What are the key properties of 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid?
4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 437.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175154639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).