(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C23H24F3N3O3 — CID 70236220

IUPAC(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCOCCC[C@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C23H24F3N3O3/c1-29-20(30)22(28-21(29)27)13-17(7-4-10-31-2)32-19-9-8-15(12-18(19)22)14-5-3-6-16(11-14)23(24,25)26/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,27,28)/t17-,22-/m0/s1
InChIKeyZFPARNYQPYLHKH-JTSKRJEESA-N
MW447.46 g/mol
LogP3.93
Rot. Bonds5

About (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 70236220) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID70236220
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCOCCC[C@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2O1
InChIInChI=1S/C23H24F3N3O3/c1-29-20(30)22(28-21(29)27)13-17(7-4-10-31-2)32-19-9-8-15(12-18(19)22)14-5-3-6-16(11-14)23(24,25)26/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,27,28)/t17-,22-/m0/s1
InChIKeyZFPARNYQPYLHKH-JTSKRJEESA-N
XLogP3.93
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 70236220) is (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is COCCC[C@H]1C[C@]2(N=C(N)N(C)C2=O)c2cc(-c3cccc(C(F)(F)F)c3)ccc2O1.
What is the InChIKey of (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is ZFPARNYQPYLHKH-JTSKRJEESA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-29-20(30)22(28-21(29)27)13-17(7-4-10-31-2)32-19-9-8-15(12-18(19)22)14-5-3-6-16(11-14)23(24,25)26/h3,5-6,8-9,11-12,17H,4,7,10,13H2,1-2H3,(H2,27,28)/t17-,22-/m0/s1.
What are the key properties of (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 447.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 70236220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).