(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C20H19ClF2N4O2S — CID 90404158

IUPAC(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(Cl)c3)[C@H](c3cccc(F)c3)C2)c1
InChIInChI=1S/C20H19ClF2N4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-16(13-3-2-4-14(22)7-13)19(10-27)25-15-5-6-18(23)17(21)8-15/h2-8,11-12,16,19,25H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyBFWUOQLUQLMYAM-QFBILLFUSA-N
MW452.91 g/mol
LogP3.62
Rot. Bonds5

About (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404158) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404158
Molecular FormulaC20H19ClF2N4O2S
Molecular Weight452.91 g/mol
Exact Mass452.09
IUPAC Name(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(Cl)c3)[C@H](c3cccc(F)c3)C2)c1
InChIInChI=1S/C20H19ClF2N4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-16(13-3-2-4-14(22)7-13)19(10-27)25-15-5-6-18(23)17(21)8-15/h2-8,11-12,16,19,25H,9-10H2,1H3/t16-,19+/m0/s1
InChIKeyBFWUOQLUQLMYAM-QFBILLFUSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.62
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-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404158) is (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(Cl)c3)[C@H](c3cccc(F)c3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is BFWUOQLUQLMYAM-QFBILLFUSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S/c1-26-11-20(24-12-26)30(28,29)27-9-16(13-3-2-4-14(22)7-13)19(10-27)25-15-5-6-18(23)17(21)8-15/h2-8,11-12,16,19,25H,9-10H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 452.91 g/mol, XLogP of 3.62, 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-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).