(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine

C21H23FN4O2S — CID 90406615

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-15-3-9-18(10-4-15)24-20-12-26(29(27,28)21-13-25(2)14-23-21)11-19(20)16-5-7-17(22)8-6-16/h3-10,13-14,19-20,24H,11-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyRUBUYEFDYQZCEK-VQTJNVASSA-N
MW414.51 g/mol
LogP3.14
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine (PubChem CID 90406615) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine
PubChem CID90406615
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O2S/c1-15-3-9-18(10-4-15)24-20-12-26(29(27,28)21-13-25(2)14-23-21)11-19(20)16-5-7-17(22)8-6-16/h3-10,13-14,19-20,24H,11-12H2,1-2H3/t19-,20+/m0/s1
InChIKeyRUBUYEFDYQZCEK-VQTJNVASSA-N
XLogP3.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine (CID 90406615) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine is Cc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine?
The InChIKey is RUBUYEFDYQZCEK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-15-3-9-18(10-4-15)24-20-12-26(29(27,28)21-13-25(2)14-23-21)11-19(20)16-5-7-17(22)8-6-16/h3-10,13-14,19-20,24H,11-12H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine has a molecular weight of 414.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 90406615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).