5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol

C24H15Cl2F9N6O — CID 159940418

IUPAC5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol
SMILESCC(O)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)(F)Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl
InChIInChI=1S/C12H6ClF6N3.C12H9ClF3N3O/c13-8-1-9(20-3-6(8)2-11(14,15)16)7-4-21-10(22-5-7)12(17,18)19;1-6(20)8-5-17-10(2-9(8)13)7-3-18-11(19-4-7)12(14,15)16/h1,3-5H,2H2;2-6,20H,1H3
InChIKeyOAUNPPOBDOJQQX-UHFFFAOYSA-N
MW645.31 g/mol
LogP7.58
Rot. Bonds4

About 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol

5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol (PubChem CID 159940418) has the molecular formula C24H15Cl2F9N6O and a molecular weight of 645.31 g/mol. Its IUPAC name is 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol
PubChem CID159940418
Molecular FormulaC24H15Cl2F9N6O
Molecular Weight645.31 g/mol
Exact Mass644.05
IUPAC Name5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol
SMILESCC(O)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)(F)Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl
InChIInChI=1S/C12H6ClF6N3.C12H9ClF3N3O/c13-8-1-9(20-3-6(8)2-11(14,15)16)7-4-21-10(22-5-7)12(17,18)19;1-6(20)8-5-17-10(2-9(8)13)7-3-18-11(19-4-7)12(14,15)16/h1,3-5H,2H2;2-6,20H,1H3
InChIKeyOAUNPPOBDOJQQX-UHFFFAOYSA-N
XLogP7.58
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.31
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol?
The IUPAC name of 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol (CID 159940418) is 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol is CC(O)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.FC(F)(F)Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1Cl.
What is the InChIKey of 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol?
The InChIKey is OAUNPPOBDOJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6N3.C12H9ClF3N3O/c13-8-1-9(20-3-6(8)2-11(14,15)16)7-4-21-10(22-5-7)12(17,18)19;1-6(20)8-5-17-10(2-9(8)13)7-3-18-11(19-4-7)12(14,15)16/h1,3-5H,2H2;2-6,20H,1H3.
What are the key properties of 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol?
5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol has a molecular weight of 645.31 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 159940418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).