(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol

C20H15F4N3O6S2 — CID 158659023

IUPAC(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+]#[C-])C[C@@]2(O)CO)cc1F
InChIInChI=1S/C20H15F4N3O6S2/c1-25-15-5-4-13(8-14(15)21)34(30,31)18-9-27(10-19(18,29)11-28)35(32,33)17-6-3-12(20(22,23)24)7-16(17)26-2/h3-8,18,28-29H,9-11H2/t18-,19+/m0/s1
InChIKeyICNBPWCTXHWPKT-RBUKOAKNSA-N
MW533.48 g/mol
LogP2.52
Rot. Bonds5

About (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol

(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol (PubChem CID 158659023) has the molecular formula C20H15F4N3O6S2 and a molecular weight of 533.48 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
PubChem CID158659023
Molecular FormulaC20H15F4N3O6S2
Molecular Weight533.48 g/mol
Exact Mass533.03
IUPAC Name(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+]#[C-])C[C@@]2(O)CO)cc1F
InChIInChI=1S/C20H15F4N3O6S2/c1-25-15-5-4-13(8-14(15)21)34(30,31)18-9-27(10-19(18,29)11-28)35(32,33)17-6-3-12(20(22,23)24)7-16(17)26-2/h3-8,18,28-29H,9-11H2/t18-,19+/m0/s1
InChIKeyICNBPWCTXHWPKT-RBUKOAKNSA-N
XLogP2.52
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 160754911
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 157378567
(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 162607576
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158797724
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 134374909
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801
1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one
CID 157477006
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol (CID 158659023) is (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol is [C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+]#[C-])C[C@@]2(O)CO)cc1F.
What is the InChIKey of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The InChIKey is ICNBPWCTXHWPKT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H15F4N3O6S2/c1-25-15-5-4-13(8-14(15)21)34(30,31)18-9-27(10-19(18,29)11-28)35(32,33)17-6-3-12(20(22,23)24)7-16(17)26-2/h3-8,18,28-29H,9-11H2/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol has a molecular weight of 533.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 158659023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).