1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone

C22H21F6NO2 — CID 134506953

IUPAC1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-12-18(19(2,13-29)16-6-4-3-5-7-16)15-8-10-17(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,18,31H,12-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyAUXZEIGUWQDCNZ-RBUKOAKNSA-N
MW445.40 g/mol
LogP4.90
Rot. Bonds3

About 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone

1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 134506953) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
PubChem CID134506953
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(30)29-12-18(19(2,13-29)16-6-4-3-5-7-16)15-8-10-17(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,18,31H,12-13H2,1-2H3/t18-,19+/m0/s1
InChIKeyAUXZEIGUWQDCNZ-RBUKOAKNSA-N
XLogP4.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone (CID 134506953) is 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is AUXZEIGUWQDCNZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-14(30)29-12-18(19(2,13-29)16-6-4-3-5-7-16)15-8-10-17(11-9-15)20(31,21(23,24)25)22(26,27)28/h3-11,18,31H,12-13H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone?
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 445.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134506953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).