(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

C21H25ClF3N3O — CID 171708057

IUPAC(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C21H24F3N3O.ClH/c1-26-11-16-12-27(10-14-3-8-19(25-9-14)21(22,23)24)13-18(16)20(26)15-4-6-17(28-2)7-5-15;/h3-9,16,18,20H,10-13H2,1-2H3;1H/t16-,18+,20+;/m0./s1
InChIKeyGOUVEOGJDBQCTD-DNHMSYDNSA-N
MW427.90 g/mol
LogP4.27
Rot. Bonds4

About (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171708057) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171708057
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C21H24F3N3O.ClH/c1-26-11-16-12-27(10-14-3-8-19(25-9-14)21(22,23)24)13-18(16)20(26)15-4-6-17(28-2)7-5-15;/h3-9,16,18,20H,10-13H2,1-2H3;1H/t16-,18+,20+;/m0./s1
InChIKeyGOUVEOGJDBQCTD-DNHMSYDNSA-N
XLogP4.27
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615
(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709735
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
CID 171329781
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 171329567
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 171708057) is (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc([C@@H]2[C@@H]3CN(Cc4ccc(C(F)(F)F)nc4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is GOUVEOGJDBQCTD-DNHMSYDNSA-N. The full InChI is InChI=1S/C21H24F3N3O.ClH/c1-26-11-16-12-27(10-14-3-8-19(25-9-14)21(22,23)24)13-18(16)20(26)15-4-6-17(28-2)7-5-15;/h3-9,16,18,20H,10-13H2,1-2H3;1H/t16-,18+,20+;/m0./s1.
What are the key properties of (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 427.90 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171708057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).