2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

C24H17ClF3N3O2 — CID 118443780

IUPAC2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H17ClF3N3O2/c25-20-6-1-16(2-7-20)11-23(32,19-13-29-15-30-14-19)22-10-5-18(12-31-22)17-3-8-21(9-4-17)33-24(26,27)28/h1-10,12-15,32H,11H2
InChIKeyBOECCAIKVSXDPD-UHFFFAOYSA-N
MW471.87 g/mol
LogP5.57
Rot. Bonds6

About 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 118443780) has the molecular formula C24H17ClF3N3O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID118443780
Molecular FormulaC24H17ClF3N3O2
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H17ClF3N3O2/c25-20-6-1-16(2-7-20)11-23(32,19-13-29-15-30-14-19)22-10-5-18(12-31-22)17-3-8-21(9-4-17)33-24(26,27)28/h1-10,12-15,32H,11H2
InChIKeyBOECCAIKVSXDPD-UHFFFAOYSA-N
XLogP5.57
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 118443780) is 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is OC(Cc1ccc(Cl)cc1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is BOECCAIKVSXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2/c25-20-6-1-16(2-7-20)11-23(32,19-13-29-15-30-14-19)22-10-5-18(12-31-22)17-3-8-21(9-4-17)33-24(26,27)28/h1-10,12-15,32H,11H2.
What are the key properties of 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 471.87 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 118443780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).