2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

C25H17ClF4N2O2 — CID 137379912

IUPAC2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1F)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H17ClF4N2O2/c26-20-7-3-17(22(27)12-20)13-24(33,19-2-1-11-31-15-19)23-10-6-18(14-32-23)16-4-8-21(9-5-16)34-25(28,29)30/h1-12,14-15,33H,13H2
InChIKeyTXNIKYIBRHRSOY-UHFFFAOYSA-N
MW488.87 g/mol
LogP6.31
Rot. Bonds6

About 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 137379912) has the molecular formula C25H17ClF4N2O2 and a molecular weight of 488.87 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID137379912
Molecular FormulaC25H17ClF4N2O2
Molecular Weight488.87 g/mol
Exact Mass488.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(Cl)cc1F)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H17ClF4N2O2/c26-20-7-3-17(22(27)12-20)13-24(33,19-2-1-11-31-15-19)23-10-6-18(14-32-23)16-4-8-21(9-5-16)34-25(28,29)30/h1-12,14-15,33H,13H2
InChIKeyTXNIKYIBRHRSOY-UHFFFAOYSA-N
XLogP6.31
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.87
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 137379912) is 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is OC(Cc1ccc(Cl)cc1F)(c1cccnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is TXNIKYIBRHRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N2O2/c26-20-7-3-17(22(27)12-20)13-24(33,19-2-1-11-31-15-19)23-10-6-18(14-32-23)16-4-8-21(9-5-16)34-25(28,29)30/h1-12,14-15,33H,13H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 488.87 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 137379912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).