1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid

C20H17ClF5NO2 — CID 4011741

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H17ClF5NO2/c21-16-4-1-12(9-15(16)20(24,25)26)18(14-3-2-13(22)10-17(14)23)27-7-5-11(6-8-27)19(28)29/h1-4,9-11,18H,5-8H2,(H,28,29)
InChIKeyYLJKJLFXQVVBQF-UHFFFAOYSA-N
MW433.80 g/mol
LogP5.52
Rot. Bonds4

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4011741) has the molecular formula C20H17ClF5NO2 and a molecular weight of 433.80 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4011741
Molecular FormulaC20H17ClF5NO2
Molecular Weight433.80 g/mol
Exact Mass433.09
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H17ClF5NO2/c21-16-4-1-12(9-15(16)20(24,25)26)18(14-3-2-13(22)10-17(14)23)27-7-5-11(6-8-27)19(28)29/h1-4,9-11,18H,5-8H2,(H,28,29)
InChIKeyYLJKJLFXQVVBQF-UHFFFAOYSA-N
XLogP5.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.80
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992767
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[(3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 5238168
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (CID 4011741) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YLJKJLFXQVVBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5NO2/c21-16-4-1-12(9-15(16)20(24,25)26)18(14-3-2-13(22)10-17(14)23)27-7-5-11(6-8-27)19(28)29/h1-4,9-11,18H,5-8H2,(H,28,29).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 433.80 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).