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

C20H25F3N4O5S — CID 90406566

IUPAC(3R,4S)-4-(1,3-dioxepan-2-yl)-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](C3OCCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O5S/c1-26-12-18(24-13-26)33(28,29)27-10-16(19-30-7-2-3-8-31-19)17(11-27)25-14-5-4-6-15(9-14)32-20(21,22)23/h4-6,9,12-13,16-17,19,25H,2-3,7-8,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyHQHRLCIBURDWED-IRXDYDNUSA-N
MW490.50 g/mol
LogP2.57
Rot. Bonds6

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

(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90406566) has the molecular formula C20H25F3N4O5S and a molecular weight of 490.50 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90406566
Molecular FormulaC20H25F3N4O5S
Molecular Weight490.50 g/mol
Exact Mass490.15
IUPAC Name(3R,4S)-4-(1,3-dioxepan-2-yl)-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](C3OCCCCO3)C2)c1
InChIInChI=1S/C20H25F3N4O5S/c1-26-12-18(24-13-26)33(28,29)27-10-16(19-30-7-2-3-8-31-19)17(11-27)25-14-5-4-6-15(9-14)32-20(21,22)23/h4-6,9,12-13,16-17,19,25H,2-3,7-8,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyHQHRLCIBURDWED-IRXDYDNUSA-N
XLogP2.57
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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)-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 744
CID 90404551
US9656955, Example 226
CID 90404837
US9656955, Example 788
CID 90404945
US9656955, Example 349
CID 90404989

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90406566) is (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(1,3-dioxepan-2-yl)-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](C3OCCCCO3)C2)c1.
What is the InChIKey of (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is HQHRLCIBURDWED-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25F3N4O5S/c1-26-12-18(24-13-26)33(28,29)27-10-16(19-30-7-2-3-8-31-19)17(11-27)25-14-5-4-6-15(9-14)32-20(21,22)23/h4-6,9,12-13,16-17,19,25H,2-3,7-8,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 490.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-dioxepan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90406566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).