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

C21H20F4N4O3S — CID 90405068

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F4N4O3S/c1-28-12-20(26-13-28)33(30,31)29-10-18(14-5-7-15(22)8-6-14)19(11-29)27-16-3-2-4-17(9-16)32-21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3/t18-,19+/m0/s1
InChIKeyDQVNMGBRDUEQIV-RBUKOAKNSA-N
MW484.48 g/mol
LogP3.73
Rot. Bonds6

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

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90405068) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90405068
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F4N4O3S/c1-28-12-20(26-13-28)33(30,31)29-10-18(14-5-7-15(22)8-6-14)19(11-29)27-16-3-2-4-17(9-16)32-21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3/t18-,19+/m0/s1
InChIKeyDQVNMGBRDUEQIV-RBUKOAKNSA-N
XLogP3.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(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 810
CID 90404489
US9656955, Example 585
CID 90404540

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90405068) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is DQVNMGBRDUEQIV-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c1-28-12-20(26-13-28)33(30,31)29-10-18(14-5-7-15(22)8-6-14)19(11-29)27-16-3-2-4-17(9-16)32-21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 484.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).