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

C20H19F3N4O2S — CID 90405193

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H19F3N4O2S/c1-26-11-18(24-12-26)30(28,29)27-9-14(13-5-3-2-4-6-13)17(10-27)25-16-8-7-15(21)19(22)20(16)23/h2-8,11-12,14,17,25H,9-10H2,1H3/t14-,17+/m0/s1
InChIKeyLITDWIDTCFXJKJ-WMLDXEAASA-N
MW436.46 g/mol
LogP3.11
Rot. Bonds5

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 90405193) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
PubChem CID90405193
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H19F3N4O2S/c1-26-11-18(24-12-26)30(28,29)27-9-14(13-5-3-2-4-6-13)17(10-27)25-16-8-7-15(21)19(22)20(16)23/h2-8,11-12,14,17,25H,9-10H2,1H3/t14-,17+/m0/s1
InChIKeyLITDWIDTCFXJKJ-WMLDXEAASA-N
XLogP3.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.11
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)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine (CID 90405193) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(F)c3F)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is LITDWIDTCFXJKJ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-26-11-18(24-12-26)30(28,29)27-9-14(13-5-3-2-4-6-13)17(10-27)25-16-8-7-15(21)19(22)20(16)23/h2-8,11-12,14,17,25H,9-10H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 436.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(2,3,4-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 90405193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).