tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C30H32F4N4O6S — CID 122490166

IUPACtert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(C(=O)OC(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C30H32F4N4O6S/c1-17-6-9-22(10-7-17)45(41,42)44-25-13-24(38(18(25)2)28(40)43-29(3,4)5)26(39)35-14-20-12-19(8-11-23(20)31)21-15-36-27(37-16-21)30(32,33)34/h6-12,15-16,18,24-25H,13-14H2,1-5H3,(H,35,39)/t18-,24-,25-/m0/s1
InChIKeyRJXDYUSSTYLAMD-WDNCENIBSA-N
MW652.67 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 122490166) has the molecular formula C30H32F4N4O6S and a molecular weight of 652.67 g/mol. Its IUPAC name is tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID122490166
Molecular FormulaC30H32F4N4O6S
Molecular Weight652.67 g/mol
Exact Mass652.20
IUPAC Nametert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(C(=O)OC(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C30H32F4N4O6S/c1-17-6-9-22(10-7-17)45(41,42)44-25-13-24(38(18(25)2)28(40)43-29(3,4)5)26(39)35-14-20-12-19(8-11-23(20)31)21-15-36-27(37-16-21)30(32,33)34/h6-12,15-16,18,24-25H,13-14H2,1-5H3,(H,35,39)/t18-,24-,25-/m0/s1
InChIKeyRJXDYUSSTYLAMD-WDNCENIBSA-N
XLogP5.40
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122514897
(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137409431
tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 134249005
(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489374
tert-butyl 2-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563867
(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 134474788
tert-butyl (2S,3R,5S)-3-fluoro-5-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 122534128
tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane
CID 145136614
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514907
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 122490166) is tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ccc3F)N(C(=O)OC(C)(C)C)[C@H]2C)cc1.
What is the InChIKey of tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is RJXDYUSSTYLAMD-WDNCENIBSA-N. The full InChI is InChI=1S/C30H32F4N4O6S/c1-17-6-9-22(10-7-17)45(41,42)44-25-13-24(38(18(25)2)28(40)43-29(3,4)5)26(39)35-14-20-12-19(8-11-23(20)31)21-15-36-27(37-16-21)30(32,33)34/h6-12,15-16,18,24-25H,13-14H2,1-5H3,(H,35,39)/t18-,24-,25-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 652.67 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5S)-5-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methylcarbamoyl]-2-methyl-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 122490166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).