1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol

C21H16F3N3OS — CID 70963345

IUPAC1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(-c2cc3ccc(C(F)(F)F)cc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-7-6-14-8-19(29-18(14)9-15)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27)
InChIKeyCLLSMLMEYCYSRW-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.52
Rot. Bonds5

About 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol

1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 70963345) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID70963345
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(-c2cc3ccc(C(F)(F)F)cc3s2)ncn1)c1ccccc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-7-6-14-8-19(29-18(14)9-15)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27)
InChIKeyCLLSMLMEYCYSRW-UHFFFAOYSA-N
XLogP5.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol (CID 70963345) is 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol is OC(CNc1cc(-c2cc3ccc(C(F)(F)F)cc3s2)ncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is CLLSMLMEYCYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)15-7-6-14-8-19(29-18(14)9-15)16-10-20(27-12-26-16)25-11-17(28)13-4-2-1-3-5-13/h1-10,12,17,28H,11H2,(H,25,26,27).
What are the key properties of 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol?
1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 415.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 70963345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).