(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C21H25F5N2O3 — CID 155869904

IUPAC(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3CC2CC(F)(F)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O.C2HF3O2/c1-13-2-4-14(5-3-13)12-23-16-6-7-22(17(16)8-18(23)24)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h2-5,15-17H,6-12H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyMCADLGLWPBWYMZ-QJHJCNPRSA-N
MW448.43 g/mol
LogP3.85
Rot. Bonds4

About (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155869904) has the molecular formula C21H25F5N2O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155869904
Molecular FormulaC21H25F5N2O3
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3CC2CC(F)(F)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F2N2O.C2HF3O2/c1-13-2-4-14(5-3-13)12-23-16-6-7-22(17(16)8-18(23)24)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h2-5,15-17H,6-12H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyMCADLGLWPBWYMZ-QJHJCNPRSA-N
XLogP3.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid 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

(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbutyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155864644
(3aS,6aS)-1-(cyclohexylmethyl)-4-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155864653
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023846
(3aS,6aR)-4-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155864491
(3aS,6aR)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155828691
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
(3aS,6aS)-1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 155875295
(3aS,6aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833279
(3aS,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023026
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853764
(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862661

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155869904) is (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3CC2CC(F)(F)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is MCADLGLWPBWYMZ-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H24F2N2O.C2HF3O2/c1-13-2-4-14(5-3-13)12-23-16-6-7-22(17(16)8-18(23)24)11-15-9-19(20,21)10-15;3-2(4,5)1(6)7/h2-5,15-17H,6-12H2,1H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[(3,3-difluorocyclobutyl)methyl]-4-[(4-methylphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).