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

C20H25F3N4O4S — CID 90404476

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18?/m1/s1
InChIKeyRWQHGZWKMKDCLS-OWZOALSMSA-N
MW474.51 g/mol
LogP2.99
Rot. Bonds6

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90404476) 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-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90404476
Molecular FormulaC20H25F3N4O4S
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(21,22)23/h4-6,9,12-13,16-18,25H,2-3,7-8,10-11H2,1H3/t16-,17-,18?/m1/s1
InChIKeyRWQHGZWKMKDCLS-OWZOALSMSA-N
XLogP2.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US9656955, Example 329
CID 86296293
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2R)-oxan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90405129
US9656955, Example 651
CID 90405436
(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90405488
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
CID 90405929
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90406566
1-(3-methoxyphenyl)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperazine
CID 20958595
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(2S)-oxolan-2-yl]-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 145950693
US9656955, Example 425
CID 90404223
US9656955, Example 585
CID 90404540
US9656955, Example 306
CID 90404544

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90404476) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(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-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is RWQHGZWKMKDCLS-OWZOALSMSA-N. The full InChI is InChI=1S/C20H25F3N4O4S/c1-26-12-19(24-13-26)32(28,29)27-10-16(18-7-2-3-8-30-18)17(11-27)25-14-5-4-6-15(9-14)31-20(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-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 474.51 g/mol, XLogP of 2.99, 6 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-(oxan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).