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

C20H25F3N4O4S — CID 90405846

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-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](C3CCOC3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-10-19(24-13-26)32(28,29)27-8-17(14-5-6-30-11-14)18(9-27)25-15-3-2-4-16(7-15)31-12-20(21,22)23/h2-4,7,10,13-14,17-18,25H,5-6,8-9,11-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyNGLJXXAVOPVBHG-CXRLMVSZSA-N
MW474.51 g/mol
LogP2.50
Rot. Bonds7

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90405846) has the molecular formula C20H25F3N4O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90405846
Molecular FormulaC20H25F3N4O4S
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-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](C3CCOC3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-10-19(24-13-26)32(28,29)27-8-17(14-5-6-30-11-14)18(9-27)25-15-3-2-4-16(7-15)31-12-20(21,22)23/h2-4,7,10,13-14,17-18,25H,5-6,8-9,11-12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyNGLJXXAVOPVBHG-CXRLMVSZSA-N
XLogP2.50
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (CID 90405846) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-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](C3CCOC3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is NGLJXXAVOPVBHG-CXRLMVSZSA-N. The full InChI is InChI=1S/C20H25F3N4O4S/c1-26-10-19(24-13-26)32(28,29)27-8-17(14-5-6-30-11-14)18(9-27)25-15-3-2-4-16(7-15)31-12-20(21,22)23/h2-4,7,10,13-14,17-18,25H,5-6,8-9,11-12H2,1H3/t14?,17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 474.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).