1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C24H22F3NO2 — CID 4288267

IUPAC1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2cccc3ccccc23)C1
InChIInChI=1S/C24H22F3NO2/c25-24(26,27)19-10-3-8-17(14-19)22(28-13-5-9-18(15-28)23(29)30)21-12-4-7-16-6-1-2-11-20(16)21/h1-4,6-8,10-12,14,18,22H,5,9,13,15H2,(H,29,30)
InChIKeyOJAIIWWANSJOMY-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.74
Rot. Bonds4

About 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 4288267) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID4288267
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2cccc3ccccc23)C1
InChIInChI=1S/C24H22F3NO2/c25-24(26,27)19-10-3-8-17(14-19)22(28-13-5-9-18(15-28)23(29)30)21-12-4-7-16-6-1-2-11-20(16)21/h1-4,6-8,10-12,14,18,22H,5,9,13,15H2,(H,29,30)
InChIKeyOJAIIWWANSJOMY-UHFFFAOYSA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[naphthalen-1-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5157264
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(3-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3631451
1-[pyridin-4-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3388039

Frequently Asked Questions

What is the IUPAC name of 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 4288267) is 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2cccc3ccccc23)C1.
What is the InChIKey of 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is OJAIIWWANSJOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO2/c25-24(26,27)19-10-3-8-17(14-19)22(28-13-5-9-18(15-28)23(29)30)21-12-4-7-16-6-1-2-11-20(16)21/h1-4,6-8,10-12,14,18,22H,5,9,13,15H2,(H,29,30).
What are the key properties of 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4288267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).