(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C24H15F6NOS — CID 146692066

IUPAC(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C24H15F6NOS/c25-23(26,27)16-9-7-14(8-10-16)17(22-18(24(28,29)30)5-3-11-31-22)13-19(32)21-12-15-4-1-2-6-20(15)33-21/h1-12,17H,13H2/t17-/m0/s1
InChIKeyQIUWJPDDJWBECR-KRWDZBQOSA-N
MW479.45 g/mol
LogP7.74
Rot. Bonds5

About (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 146692066) has the molecular formula C24H15F6NOS and a molecular weight of 479.45 g/mol. Its IUPAC name is (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID146692066
Molecular FormulaC24H15F6NOS
Molecular Weight479.45 g/mol
Exact Mass479.08
IUPAC Name(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C24H15F6NOS/c25-23(26,27)16-9-7-14(8-10-16)17(22-18(24(28,29)30)5-3-11-31-22)13-19(32)21-12-15-4-1-2-6-20(15)33-21/h1-12,17H,13H2/t17-/m0/s1
InChIKeyQIUWJPDDJWBECR-KRWDZBQOSA-N
XLogP7.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 146692066) is (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is QIUWJPDDJWBECR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H15F6NOS/c25-23(26,27)16-9-7-14(8-10-16)17(22-18(24(28,29)30)5-3-11-31-22)13-19(32)21-12-15-4-1-2-6-20(15)33-21/h1-12,17H,13H2/t17-/m0/s1.
What are the key properties of (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 479.45 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 146692066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).