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

C23H23F6NO3 — CID 153313952

IUPAC1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c1-20(16-6-4-3-5-7-16)14-30(19(31)13-33-2)12-18(20)15-8-10-17(11-9-15)21(32,22(24,25)26)23(27,28)29/h3-11,18,32H,12-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyUVZSTIGBGVUEKX-AZUAARDMSA-N
MW475.43 g/mol
LogP4.53
Rot. Bonds5

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

1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 153313952) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 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]-2-methoxyethanone.

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]-2-methoxyethanone
PubChem CID153313952
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c1-20(16-6-4-3-5-7-16)14-30(19(31)13-33-2)12-18(20)15-8-10-17(11-9-15)21(32,22(24,25)26)23(27,28)29/h3-11,18,32H,12-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyUVZSTIGBGVUEKX-AZUAARDMSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone with MolForge

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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]-2-methoxyethanone?
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]-2-methoxyethanone (CID 153313952) is 1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone.
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]-2-methoxyethanone?
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]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is UVZSTIGBGVUEKX-AZUAARDMSA-N. The full InChI is InChI=1S/C23H23F6NO3/c1-20(16-6-4-3-5-7-16)14-30(19(31)13-33-2)12-18(20)15-8-10-17(11-9-15)21(32,22(24,25)26)23(27,28)29/h3-11,18,32H,12-14H2,1-2H3/t18-,20+/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]-2-methoxyethanone?
1-[(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 475.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-methoxyethanone is sourced from PubChem (CID 153313952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).