(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C30H26F8N3O6S+ — CID 87396338

IUPAC(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2F)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C30H25F8N3O6S/c1-39-26(42)23-13-17(31)15-41(23,2)28(19-6-4-5-7-21(19)32)20-12-16(29(33,34)35)8-10-22(20)40(27(28)43)48(44,45)25-11-9-18(46-3)14-24(25)47-30(36,37)38/h4-12,14,17,23H,13,15H2,1-3H3/p+1/t17-,23+,28?,41?/m1/s1
InChIKeyWFFPNHGJTUXRFK-DIJXSUNNSA-O
MW708.60 g/mol
LogP5.03
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396338) has the molecular formula C30H26F8N3O6S+ and a molecular weight of 708.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
PubChem CID87396338
Molecular FormulaC30H26F8N3O6S+
Molecular Weight708.60 g/mol
Exact Mass708.14
IUPAC Name(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2F)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C30H25F8N3O6S/c1-39-26(42)23-13-17(31)15-41(23,2)28(19-6-4-5-7-21(19)32)20-12-16(29(33,34)35)8-10-22(20)40(27(28)43)48(44,45)25-11-9-18(46-3)14-24(25)47-30(36,37)38/h4-12,14,17,23H,13,15H2,1-3H3/p+1/t17-,23+,28?,41?/m1/s1
InChIKeyWFFPNHGJTUXRFK-DIJXSUNNSA-O
XLogP5.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396338) is (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2F)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is WFFPNHGJTUXRFK-DIJXSUNNSA-O. The full InChI is InChI=1S/C30H25F8N3O6S/c1-39-26(42)23-13-17(31)15-41(23,2)28(19-6-4-5-7-21(19)32)20-12-16(29(33,34)35)8-10-22(20)40(27(28)43)48(44,45)25-11-9-18(46-3)14-24(25)47-30(36,37)38/h4-12,14,17,23H,13,15H2,1-3H3/p+1/t17-,23+,28?,41?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?
(2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 708.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[3-(2-fluorophenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).