1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol

C21H21F6NO3S — CID 153313944

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccccc2)CN(S(C)(=O)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H21F6NO3S/c1-18(15-6-4-3-5-7-15)13-28(32(2,30)31)12-17(18)14-8-10-16(11-9-14)19(29,20(22,23)24)21(25,26)27/h3-11,17,29H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyQEFHNUQIMHPUHY-ZWKOTPCHSA-N
MW481.46 g/mol
LogP4.32
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 153313944) has the molecular formula C21H21F6NO3S and a molecular weight of 481.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID153313944
Molecular FormulaC21H21F6NO3S
Molecular Weight481.46 g/mol
Exact Mass481.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESC[C@]1(c2ccccc2)CN(S(C)(=O)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H21F6NO3S/c1-18(15-6-4-3-5-7-15)13-28(32(2,30)31)12-17(18)14-8-10-16(11-9-14)19(29,20(22,23)24)21(25,26)27/h3-11,17,29H,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyQEFHNUQIMHPUHY-ZWKOTPCHSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 153313944) is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol is C[C@]1(c2ccccc2)CN(S(C)(=O)=O)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is QEFHNUQIMHPUHY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H21F6NO3S/c1-18(15-6-4-3-5-7-15)13-28(32(2,30)31)12-17(18)14-8-10-16(11-9-14)19(29,20(22,23)24)21(25,26)27/h3-11,17,29H,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 481.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S,4S)-4-methyl-1-methylsulfonyl-4-phenylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 153313944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).