1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid

C20H20ClF3N2O2 — CID 4284841

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cccnc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H20ClF3N2O2/c1-12-3-2-8-25-17(12)18(26-9-6-13(7-10-26)19(27)28)15-11-14(20(22,23)24)4-5-16(15)21/h2-5,8,11,13,18H,6-7,9-10H2,1H3,(H,27,28)
InChIKeyILJZJICZPCONRM-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.95
Rot. Bonds4

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4284841) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
PubChem CID4284841
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cccnc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H20ClF3N2O2/c1-12-3-2-8-25-17(12)18(26-9-6-13(7-10-26)19(27)28)15-11-14(20(22,23)24)4-5-16(15)21/h2-5,8,11,13,18H,6-7,9-10H2,1H3,(H,27,28)
InChIKeyILJZJICZPCONRM-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]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[1-(3-methyl-2-pyridinyl)ethyl]piperidine-4-carboxylic acid
CID 5161805
1-[(3-methyl-2-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5091843
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(4-bromophenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3671647
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4285647
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(3-methyl-4-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 4236669

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid (CID 4284841) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid is Cc1cccnc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ILJZJICZPCONRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-12-3-2-8-25-17(12)18(26-9-6-13(7-10-26)19(27)28)15-11-14(20(22,23)24)4-5-16(15)21/h2-5,8,11,13,18H,6-7,9-10H2,1H3,(H,27,28).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-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]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4284841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).