1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol

C23H19F3N2OS — CID 123140297

IUPAC1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCc1cccnc1Cc1cc2cccc(-c3cc(C(C)(O)C(F)(F)F)ccn3)c2s1
InChIInChI=1S/C23H19F3N2OS/c1-14-5-4-9-27-19(14)13-17-11-15-6-3-7-18(21(15)30-17)20-12-16(8-10-28-20)22(2,29)23(24,25)26/h3-12,29H,13H2,1-2H3
InChIKeyRBASEBLTQLNYPT-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.03
Rot. Bonds4

About 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol

1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (PubChem CID 123140297) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
PubChem CID123140297
Molecular FormulaC23H19F3N2OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC Name1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol
SMILESCc1cccnc1Cc1cc2cccc(-c3cc(C(C)(O)C(F)(F)F)ccn3)c2s1
InChIInChI=1S/C23H19F3N2OS/c1-14-5-4-9-27-19(14)13-17-11-15-6-3-7-18(21(15)30-17)20-12-16(8-10-28-20)22(2,29)23(24,25)26/h3-12,29H,13H2,1-2H3
InChIKeyRBASEBLTQLNYPT-UHFFFAOYSA-N
XLogP6.03
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol (CID 123140297) is 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is Cc1cccnc1Cc1cc2cccc(-c3cc(C(C)(O)C(F)(F)F)ccn3)c2s1.
What is the InChIKey of 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
The InChIKey is RBASEBLTQLNYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c1-14-5-4-9-27-19(14)13-17-11-15-6-3-7-18(21(15)30-17)20-12-16(8-10-28-20)22(2,29)23(24,25)26/h3-12,29H,13H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol?
1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol has a molecular weight of 428.48 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[2-[2-[(3-methyl-2-pyridinyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 123140297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).