[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

C18H22F4N2O2S — CID 40578440

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESCC(C)(C)[C@@H]1CCc2c(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)csc2C1
InChIInChI=1S/C18H22F4N2O2S/c1-17(2,3)9-4-5-10-11(8-27-13(10)6-9)15(25)24-18(26,16(21)22)7-12(23-24)14(19)20/h8-9,14,16,26H,4-7H2,1-3H3/t9-,18+/m1/s1
InChIKeyABNOSSFKGOQLIQ-LZVRBXCZSA-N
MW406.45 g/mol
LogP4.32
Rot. Bonds3

About [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (PubChem CID 40578440) has the molecular formula C18H22F4N2O2S and a molecular weight of 406.45 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
PubChem CID40578440
Molecular FormulaC18H22F4N2O2S
Molecular Weight406.45 g/mol
Exact Mass406.13
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESCC(C)(C)[C@@H]1CCc2c(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)csc2C1
InChIInChI=1S/C18H22F4N2O2S/c1-17(2,3)9-4-5-10-11(8-27-13(10)6-9)15(25)24-18(26,16(21)22)7-12(23-24)14(19)20/h8-9,14,16,26H,4-7H2,1-3H3/t9-,18+/m1/s1
InChIKeyABNOSSFKGOQLIQ-LZVRBXCZSA-N
XLogP4.32
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (CID 40578440) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is CC(C)(C)[C@@H]1CCc2c(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)csc2C1.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The InChIKey is ABNOSSFKGOQLIQ-LZVRBXCZSA-N. The full InChI is InChI=1S/C18H22F4N2O2S/c1-17(2,3)9-4-5-10-11(8-27-13(10)6-9)15(25)24-18(26,16(21)22)7-12(23-24)14(19)20/h8-9,14,16,26H,4-7H2,1-3H3/t9-,18+/m1/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 40578440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).