3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid

C17H15ClF3N3O3 — CID 87723404

IUPAC3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)nc1
InChIInChI=1S/C17H15ClF3N3O3/c18-13-6-5-11(8-22-13)24-12(16(26)27)7-14(25)23-15(24)9-1-3-10(4-2-9)17(19,20)21/h5-10H,1-4H2,(H,26,27)
InChIKeyCMTLUHJHFGPYOS-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.82
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid

3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid (PubChem CID 87723404) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
PubChem CID87723404
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)nc1
InChIInChI=1S/C17H15ClF3N3O3/c18-13-6-5-11(8-22-13)24-12(16(26)27)7-14(25)23-15(24)9-1-3-10(4-2-9)17(19,20)21/h5-10H,1-4H2,(H,26,27)
InChIKeyCMTLUHJHFGPYOS-UHFFFAOYSA-N
XLogP3.82
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 69176196
5-[5-chloro-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]pyridine-2-carbonitrile
CID 25125828
6-(4-chlorophenyl)-5-[4-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 25069138
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
4-[5-chloro-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123477
5-[9-ethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]purin-3-yl]pyridine-2-carbonitrile
CID 69095749
1-(4-chlorophenyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 25123156
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
CID 71045441
2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one
CID 25124134
2-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055905
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
2-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 103757124

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid (CID 87723404) is 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(=O)nc(C2CCC(C(F)(F)F)CC2)n1-c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid?
The InChIKey is CMTLUHJHFGPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c18-13-6-5-11(8-22-13)24-12(16(26)27)7-14(25)23-15(24)9-1-3-10(4-2-9)17(19,20)21/h5-10H,1-4H2,(H,26,27).
What are the key properties of 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid?
3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid has a molecular weight of 401.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 87723404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).