2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid

C38H44ClF9N6O6 — CID 158909694

IUPAC2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(Cl)nc1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=C(O)C1CCNCC1
InChIInChI=1S/C14H17F3N2O2.C12H13F3N2O2.C6H3ClF3N.C6H11NO2/c1-2-21-13(20)10-5-7-19(8-6-10)12-4-3-11(9-18-12)14(15,16)17;13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19;7-5-2-1-4(3-11-5)6(8,9)10;8-6(9)5-1-3-7-4-2-5/h3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,18,19);1-3H;5,7H,1-4H2,(H,8,9)
InChIKeyJGMGYRHAMXHWIR-UHFFFAOYSA-N
MW887.24 g/mol
LogP8.11
Rot. Bonds6

About 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid

2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 158909694) has the molecular formula C38H44ClF9N6O6 and a molecular weight of 887.24 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID158909694
Molecular FormulaC38H44ClF9N6O6
Molecular Weight887.24 g/mol
Exact Mass886.29
IUPAC Name2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(Cl)nc1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=C(O)C1CCNCC1
InChIInChI=1S/C14H17F3N2O2.C12H13F3N2O2.C6H3ClF3N.C6H11NO2/c1-2-21-13(20)10-5-7-19(8-6-10)12-4-3-11(9-18-12)14(15,16)17;13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19;7-5-2-1-4(3-11-5)6(8,9)10;8-6(9)5-1-3-7-4-2-5/h3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,18,19);1-3H;5,7H,1-4H2,(H,8,9)
InChIKeyJGMGYRHAMXHWIR-UHFFFAOYSA-N
XLogP8.11
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.24
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 24818078
CID 158312655
CID 158312655
2-Chloro-5-(trifluoromethyl)pyridine;2-piperidin-4-ylethanol;2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 158461664
CID 158781987
CID 158781987
Tert-butyl 2-piperidin-4-ylacetate;2-chloro-5-(trifluoromethyl)pyridine;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium;chloride
CID 158938716
CID 160302557
CID 160302557
6-(5-chloro-2-fluoro-4-pyridinyl)-5-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine;6-(5-chloro-2-fluoro-4-pyridinyl)-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 160401359
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 32585133
1-Benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 157372810
Tert-butyl 1-(7-fluoroisoquinolin-1-yl)piperidine-4-carboxylate;tert-butyl piperidine-4-carboxylate;1-chloro-7-fluoroisoquinoline
CID 157767830
tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
CID 161499453
Tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile
CID 173049094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 158909694) is 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(Cl)nc1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1.O=C(O)C1CCNCC1.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JGMGYRHAMXHWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.C12H13F3N2O2.C6H3ClF3N.C6H11NO2/c1-2-21-13(20)10-5-7-19(8-6-10)12-4-3-11(9-18-12)14(15,16)17;13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19;7-5-2-1-4(3-11-5)6(8,9)10;8-6(9)5-1-3-7-4-2-5/h3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,18,19);1-3H;5,7H,1-4H2,(H,8,9).
What are the key properties of 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid?
2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 887.24 g/mol, XLogP of 8.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158909694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).