[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate

C21H17ClF9NO3S — CID 140893897

IUPAC[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@@H](c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C21H17ClF9NO3S/c1-36(33,34)35-18(10-6-12(20(26,27)28)8-13(7-10)21(29,30)31)17-5-4-16(32-17)14-9-11(19(23,24)25)2-3-15(14)22/h2-3,6-9,16-18,32H,4-5H2,1H3/t16-,17-,18-/m0/s1
InChIKeyBJDMZGLCDWAAFP-BZSNNMDCSA-N
MW569.87 g/mol
LogP6.91
Rot. Bonds5

About [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate

[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate (PubChem CID 140893897) has the molecular formula C21H17ClF9NO3S and a molecular weight of 569.87 g/mol. Its IUPAC name is [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate.

Molecular Properties

Compound Name[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate
PubChem CID140893897
Molecular FormulaC21H17ClF9NO3S
Molecular Weight569.87 g/mol
Exact Mass569.05
IUPAC Name[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@@H](c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C21H17ClF9NO3S/c1-36(33,34)35-18(10-6-12(20(26,27)28)8-13(7-10)21(29,30)31)17-5-4-16(32-17)14-9-11(19(23,24)25)2-3-15(14)22/h2-3,6-9,16-18,32H,4-5H2,1H3/t16-,17-,18-/m0/s1
InChIKeyBJDMZGLCDWAAFP-BZSNNMDCSA-N
XLogP6.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
CID 123322517
(2R)-2-[2-chloro-5-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197364
tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 162413288
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120582799
[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
CID 155434307
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate
CID 87285060
N-(2-amino-1-cyclopropylethyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119986603
N-(2-amino-2-cyclopropylethyl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120582373
2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 94061212
methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
CID 159505276
6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole
CID 123805487

Frequently Asked Questions

What is the IUPAC name of [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate?
The IUPAC name of [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate (CID 140893897) is [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate.
What is the SMILES notation for [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate?
The canonical SMILES for [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate is CS(=O)(=O)O[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@@H](c2cc(C(F)(F)F)ccc2Cl)N1.
What is the InChIKey of [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate?
The InChIKey is BJDMZGLCDWAAFP-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H17ClF9NO3S/c1-36(33,34)35-18(10-6-12(20(26,27)28)8-13(7-10)21(29,30)31)17-5-4-16(32-17)14-9-11(19(23,24)25)2-3-15(14)22/h2-3,6-9,16-18,32H,4-5H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate?
[(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate has a molecular weight of 569.87 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[3,5-bis(trifluoromethyl)phenyl]-[(2S,5S)-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl] methanesulfonate is sourced from PubChem (CID 140893897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).