1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

C19H18F3NO2 — CID 3946600

IUPAC1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H18F3NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25)
InChIKeyQUPKJQQBOQVFRU-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.99
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3946600) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3946600
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H18F3NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25)
InChIKeyQUPKJQQBOQVFRU-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[(2,4-difluorophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4588989
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3579237
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3946600) is 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(F)cc2)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QUPKJQQBOQVFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25).
What are the key properties of 1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 3.99, 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)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3946600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).