1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid

C19H18ClF3N2O2 — CID 3890618

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccncc2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H18ClF3N2O2/c20-16-2-1-14(19(21,22)23)11-15(16)17(12-3-7-24-8-4-12)25-9-5-13(6-10-25)18(26)27/h1-4,7-8,11,13,17H,5-6,9-10H2,(H,26,27)
InChIKeyQDENCHDJVMBJCF-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.64
Rot. Bonds4

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3890618) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3890618
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccncc2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H18ClF3N2O2/c20-16-2-1-14(19(21,22)23)11-15(16)17(12-3-7-24-8-4-12)25-9-5-13(6-10-25)18(26)27/h1-4,7-8,11,13,17H,5-6,9-10H2,(H,26,27)
InChIKeyQDENCHDJVMBJCF-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 4284841
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835
1-[quinolin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3681831

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid (CID 3890618) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccncc2)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is QDENCHDJVMBJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-16-2-1-14(19(21,22)23)11-15(16)17(12-3-7-24-8-4-12)25-9-5-13(6-10-25)18(26)27/h1-4,7-8,11,13,17H,5-6,9-10H2,(H,26,27).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 398.81 g/mol, XLogP of 4.64, 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]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3890618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).