(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C18H18F3NO3S — CID 164677161

IUPAC(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-12-2-8-15(9-3-12)26(24,25)22-11-10-16(23)17(22)13-4-6-14(7-5-13)18(19,20)21/h2-9,16-17,23H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyULUQTIZBHWGXIP-DLBZAZTESA-N
MW385.41 g/mol
LogP3.51
Rot. Bonds3

About (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 164677161) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID164677161
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3S/c1-12-2-8-15(9-3-12)26(24,25)22-11-10-16(23)17(22)13-4-6-14(7-5-13)18(19,20)21/h2-9,16-17,23H,10-11H2,1H3/t16-,17+/m0/s1
InChIKeyULUQTIZBHWGXIP-DLBZAZTESA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 164677161) is (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Cc1ccc(S(=O)(=O)N2CC[C@H](O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is ULUQTIZBHWGXIP-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-12-2-8-15(9-3-12)26(24,25)22-11-10-16(23)17(22)13-4-6-14(7-5-13)18(19,20)21/h2-9,16-17,23H,10-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 385.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 164677161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).