1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid

C19H19F2NO2 — CID 46041416

IUPAC1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H19F2NO2/c20-16-8-6-14(17(21)10-16)11-22-12-15(19(23)24)7-9-18(22)13-4-2-1-3-5-13/h1-6,8,10,15,18H,7,9,11-12H2,(H,23,24)
InChIKeyDGHLCIBWPINBKH-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.00
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid (PubChem CID 46041416) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid
PubChem CID46041416
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H19F2NO2/c20-16-8-6-14(17(21)10-16)11-22-12-15(19(23)24)7-9-18(22)13-4-2-1-3-5-13/h1-6,8,10,15,18H,7,9,11-12H2,(H,23,24)
InChIKeyDGHLCIBWPINBKH-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Skf 89976
CID 92409
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
(2S,4R)-1-((1R)-1-(4-Chlorophenyl)-4-methylpentyl)-2-(4-(trifluoromethyl)phenyl)piperidine-4-acetic acid
CID 57987388
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
1-Benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 13772099
1-Cyclopropyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 3730159
1-Butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 4309781
3-(4-Fluoro-phenyl)-8-(3-phenyl-propyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297545

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid (CID 46041416) is 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid is O=C(O)C1CCC(c2ccccc2)N(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid?
The InChIKey is DGHLCIBWPINBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c20-16-8-6-14(17(21)10-16)11-22-12-15(19(23)24)7-9-18(22)13-4-2-1-3-5-13/h1-6,8,10,15,18H,7,9,11-12H2,(H,23,24).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 46041416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).