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

C22H23F3N4O3S — CID 90406927

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23F3N4O3S/c1-28-13-21(26-15-28)33(30,31)29-11-19(16-6-3-2-4-7-16)20(12-29)27-17-8-5-9-18(10-17)32-14-22(23,24)25/h2-10,13,15,19-20,27H,11-12,14H2,1H3/t19-,20+/m1/s1
InChIKeyJWANTKGEFWGXFR-UXHICEINSA-N
MW480.51 g/mol
LogP3.63
Rot. Bonds7

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

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90406927) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90406927
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H23F3N4O3S/c1-28-13-21(26-15-28)33(30,31)29-11-19(16-6-3-2-4-7-16)20(12-29)27-17-8-5-9-18(10-17)32-14-22(23,24)25/h2-10,13,15,19-20,27H,11-12,14H2,1H3/t19-,20+/m1/s1
InChIKeyJWANTKGEFWGXFR-UXHICEINSA-N
XLogP3.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (CID 90406927) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is JWANTKGEFWGXFR-UXHICEINSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-28-13-21(26-15-28)33(30,31)29-11-19(16-6-3-2-4-7-16)20(12-29)27-17-8-5-9-18(10-17)32-14-22(23,24)25/h2-10,13,15,19-20,27H,11-12,14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 480.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90406927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).