(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine

C20H18F4N4O2S — CID 90404589

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F4N4O2S/c1-27-10-18(25-11-27)31(29,30)28-8-14(12-2-4-13(21)5-3-12)17(9-28)26-16-7-6-15(22)19(23)20(16)24/h2-7,10-11,14,17,26H,8-9H2,1H3/t14-,17+/m0/s1
InChIKeyKZFOBGBXUHTIDV-WMLDXEAASA-N
MW454.45 g/mol
LogP3.25
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 90404589) has the molecular formula C20H18F4N4O2S and a molecular weight of 454.45 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
PubChem CID90404589
Molecular FormulaC20H18F4N4O2S
Molecular Weight454.45 g/mol
Exact Mass454.11
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H18F4N4O2S/c1-27-10-18(25-11-27)31(29,30)28-8-14(12-2-4-13(21)5-3-12)17(9-28)26-16-7-6-15(22)19(23)20(16)24/h2-7,10-11,14,17,26H,8-9H2,1H3/t14-,17+/m0/s1
InChIKeyKZFOBGBXUHTIDV-WMLDXEAASA-N
XLogP3.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine (CID 90404589) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is KZFOBGBXUHTIDV-WMLDXEAASA-N. The full InChI is InChI=1S/C20H18F4N4O2S/c1-27-10-18(25-11-27)31(29,30)28-8-14(12-2-4-13(21)5-3-12)17(9-28)26-16-7-6-15(22)19(23)20(16)24/h2-7,10-11,14,17,26H,8-9H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 454.45 g/mol, XLogP of 3.25, 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-(2,3,4-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 90404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).