2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C27H25F6NO — CID 142754757

IUPAC2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO/c1-24(21-10-6-3-7-11-21)18-34(16-19-8-4-2-5-9-19)17-23(24)20-12-14-22(15-13-20)25(35,26(28,29)30)27(31,32)33/h2-15,23,35H,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyAKLFLVCBPUPSAL-BJKOFHAPSA-N
MW493.49 g/mol
LogP6.56
Rot. Bonds5

About 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 142754757) has the molecular formula C27H25F6NO and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID142754757
Molecular FormulaC27H25F6NO
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO/c1-24(21-10-6-3-7-11-21)18-34(16-19-8-4-2-5-9-19)17-23(24)20-12-14-22(15-13-20)25(35,26(28,29)30)27(31,32)33/h2-15,23,35H,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyAKLFLVCBPUPSAL-BJKOFHAPSA-N
XLogP6.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 142754757) is 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AKLFLVCBPUPSAL-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H25F6NO/c1-24(21-10-6-3-7-11-21)18-34(16-19-8-4-2-5-9-19)17-23(24)20-12-14-22(15-13-20)25(35,26(28,29)30)27(31,32)33/h2-15,23,35H,16-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 493.49 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4S)-1-benzyl-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 142754757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).