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

C24H16ClF4N3O2 — CID 118443744

IUPAC2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H16ClF4N3O2/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29/h1-9,11-14,33H,10H2
InChIKeyKBBVKCATCUWMGY-UHFFFAOYSA-N
MW489.86 g/mol
LogP5.71
Rot. Bonds6

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

2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 118443744) has the molecular formula C24H16ClF4N3O2 and a molecular weight of 489.86 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID118443744
Molecular FormulaC24H16ClF4N3O2
Molecular Weight489.86 g/mol
Exact Mass489.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C24H16ClF4N3O2/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29/h1-9,11-14,33H,10H2
InChIKeyKBBVKCATCUWMGY-UHFFFAOYSA-N
XLogP5.71
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.86
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 118443744) is 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is OC(Cc1ccc(Cl)cc1F)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is KBBVKCATCUWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O2/c25-19-5-1-16(21(26)9-19)10-23(33,18-12-30-14-31-13-18)22-8-4-17(11-32-22)15-2-6-20(7-3-15)34-24(27,28)29/h1-9,11-14,33H,10H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 489.86 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 118443744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).