1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

C20H20ClF3N2O2 — CID 4285647

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C20H20ClF3N2O2/c1-12-4-2-6-17(25-12)18(26-9-3-5-13(11-26)19(27)28)15-10-14(20(22,23)24)7-8-16(15)21/h2,4,6-8,10,13,18H,3,5,9,11H2,1H3,(H,27,28)
InChIKeyKFDWNUMQGDYSSL-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.95
Rot. Bonds4

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4285647) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID4285647
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C20H20ClF3N2O2/c1-12-4-2-6-17(25-12)18(26-9-3-5-13(11-26)19(27)28)15-10-14(20(22,23)24)7-8-16(15)21/h2,4,6-8,10,13,18H,3,5,9,11H2,1H3,(H,27,28)
InChIKeyKFDWNUMQGDYSSL-UHFFFAOYSA-N
XLogP4.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3579237
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[1-(6-methyl-2-pyridinyl)propyl]piperidine-3-carboxylic acid
CID 4677151
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 4285647) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is KFDWNUMQGDYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-12-4-2-6-17(25-12)18(26-9-3-5-13(11-26)19(27)28)15-10-14(20(22,23)24)7-8-16(15)21/h2,4,6-8,10,13,18H,3,5,9,11H2,1H3,(H,27,28).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 412.84 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4285647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).