1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid

C19H18ClF3N2O2 — CID 4009744

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c20-15-7-6-12(10-14(15)19(21,22)23)17(13-4-3-8-24-11-13)25-9-2-1-5-16(25)18(26)27/h3-4,6-8,10-11,16-17H,1-2,5,9H2,(H,26,27)
InChIKeyRQMFNNUDDDBZAF-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.78
Rot. Bonds4

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid

1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4009744) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4009744
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c20-15-7-6-12(10-14(15)19(21,22)23)17(13-4-3-8-24-11-13)25-9-2-1-5-16(25)18(26)27/h3-4,6-8,10-11,16-17H,1-2,5,9H2,(H,26,27)
InChIKeyRQMFNNUDDDBZAF-UHFFFAOYSA-N
XLogP4.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5035806
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(4-methylthiophen-2-yl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3990100
1-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3942508
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid (CID 4009744) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is RQMFNNUDDDBZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-15-7-6-12(10-14(15)19(21,22)23)17(13-4-3-8-24-11-13)25-9-2-1-5-16(25)18(26)27/h3-4,6-8,10-11,16-17H,1-2,5,9H2,(H,26,27).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 398.81 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4009744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).