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

C20H24F4N4O4S — CID 90404945

IUPAC(3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]([C@@H]3CCCOC3)[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H24F4N4O4S/c1-27-10-19(25-12-27)33(29,30)28-8-15(13-3-2-6-31-11-13)17(9-28)26-14-4-5-16(21)18(7-14)32-20(22,23)24/h4-5,7,10,12-13,15,17,26H,2-3,6,8-9,11H2,1H3/t13-,15+,17-/m1/s1
InChIKeySQYOMUUMPRIGKS-UKPHBRMFSA-N
MW492.50 g/mol
LogP2.99
Rot. Bonds6

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

(3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (PubChem CID 90404945) has the molecular formula C20H24F4N4O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
PubChem CID90404945
Molecular FormulaC20H24F4N4O4S
Molecular Weight492.50 g/mol
Exact Mass492.15
IUPAC Name(3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]([C@@H]3CCCOC3)[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H24F4N4O4S/c1-27-10-19(25-12-27)33(29,30)28-8-15(13-3-2-6-31-11-13)17(9-28)26-14-4-5-16(21)18(7-14)32-20(22,23)24/h4-5,7,10,12-13,15,17,26H,2-3,6,8-9,11H2,1H3/t13-,15+,17-/m1/s1
InChIKeySQYOMUUMPRIGKS-UKPHBRMFSA-N
XLogP2.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
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 685
CID 90404476
US9656955, Example 585
CID 90404540

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (CID 90404945) is (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H]([C@@H]3CCCOC3)[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)C2)c1.
What is the InChIKey of (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The InChIKey is SQYOMUUMPRIGKS-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H24F4N4O4S/c1-27-10-19(25-12-27)33(29,30)28-8-15(13-3-2-6-31-11-13)17(9-28)26-14-4-5-16(21)18(7-14)32-20(22,23)24/h4-5,7,10,12-13,15,17,26H,2-3,6,8-9,11H2,1H3/t13-,15+,17-/m1/s1.
What are the key properties of (3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
(3S,4R)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine has a molecular weight of 492.50 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)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90404945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).