(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C21H19Cl2FN4O3S — CID 90406976

IUPAC(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19Cl2FN4O3S/c1-27-11-20(25-12-27)32(30,31)28-9-18(13-2-4-16(24)5-3-13)19(10-28)21(29)26-17-7-14(22)6-15(23)8-17/h2-8,11-12,18-19H,9-10H2,1H3,(H,26,29)/t18-,19+/m0/s1
InChIKeySMYXFHHXOIBRKR-RBUKOAKNSA-N
MW497.38 g/mol
LogP3.91
Rot. Bonds5

About (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90406976) has the molecular formula C21H19Cl2FN4O3S and a molecular weight of 497.38 g/mol. Its IUPAC name is (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90406976
Molecular FormulaC21H19Cl2FN4O3S
Molecular Weight497.38 g/mol
Exact Mass496.05
IUPAC Name(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19Cl2FN4O3S/c1-27-11-20(25-12-27)32(30,31)28-9-18(13-2-4-16(24)5-3-13)19(10-28)21(29)26-17-7-14(22)6-15(23)8-17/h2-8,11-12,18-19H,9-10H2,1H3,(H,26,29)/t18-,19+/m0/s1
InChIKeySMYXFHHXOIBRKR-RBUKOAKNSA-N
XLogP3.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90406976) is (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is SMYXFHHXOIBRKR-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3S/c1-27-11-20(25-12-27)32(30,31)28-9-18(13-2-4-16(24)5-3-13)19(10-28)21(29)26-17-7-14(22)6-15(23)8-17/h2-8,11-12,18-19H,9-10H2,1H3,(H,26,29)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
(3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 497.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90406976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).