benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate

C27H23F6NO3S — CID 134374350

IUPACbenzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2ccccc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C27H23F6NO3S/c28-26(29,30)25(36,27(31,32)33)21-13-11-20(12-14-21)24(38-22-9-5-2-6-10-22)15-16-34(18-24)23(35)37-17-19-7-3-1-4-8-19/h1-14,36H,15-18H2
InChIKeyQENTXPBZNIOQQV-UHFFFAOYSA-N
MW555.54 g/mol
LogP7.03
Rot. Bonds6

About benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate

benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate (PubChem CID 134374350) has the molecular formula C27H23F6NO3S and a molecular weight of 555.54 g/mol. Its IUPAC name is benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate
PubChem CID134374350
Molecular FormulaC27H23F6NO3S
Molecular Weight555.54 g/mol
Exact Mass555.13
IUPAC Namebenzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2ccccc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C27H23F6NO3S/c28-26(29,30)25(36,27(31,32)33)21-13-11-20(12-14-21)24(38-22-9-5-2-6-10-22)15-16-34(18-24)23(35)37-17-19-7-3-1-4-8-19/h1-14,36H,15-18H2
InChIKeyQENTXPBZNIOQQV-UHFFFAOYSA-N
XLogP7.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 5,5-difluoro-2-methylsulfanyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137432971
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazine-1-carboxylate
CID 86670418
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate (CID 134374350) is benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Sc2ccccc2)(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is QENTXPBZNIOQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3S/c28-26(29,30)25(36,27(31,32)33)21-13-11-20(12-14-21)24(38-22-9-5-2-6-10-22)15-16-34(18-24)23(35)37-17-19-7-3-1-4-8-19/h1-14,36H,15-18H2.
What are the key properties of benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate?
benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 555.54 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-phenylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134374350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).