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

C20H25F3N4O3S — CID 90404700

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O3S/c1-26-12-19(24-13-26)31(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-15-6-4-5-14(9-15)20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18?/m1/s1
InChIKeyYVJXYJXPQZEPPW-OWZOALSMSA-N
MW458.51 g/mol
LogP3.11
Rot. Bonds5

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90404700) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90404700
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O3S/c1-26-12-19(24-13-26)31(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-15-6-4-5-14(9-15)20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18?/m1/s1
InChIKeyYVJXYJXPQZEPPW-OWZOALSMSA-N
XLogP3.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90404700) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](C3CCCCO3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is YVJXYJXPQZEPPW-OWZOALSMSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-26-12-19(24-13-26)31(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-15-6-4-5-14(9-15)20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18?/m1/s1.
What are the key properties of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 458.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).