(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

C20H25F5N2O3 — CID 155864644

IUPAC(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
SMILESCC(C)CCN1CC[C@H]2[C@@H]1CC(=O)N2Cc1cc(F)cc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24F2N2O.C2HF3O2/c1-12(2)3-5-21-6-4-16-17(21)10-18(23)22(16)11-13-7-14(19)9-15(20)8-13;3-2(4,5)1(6)7/h7-9,12,16-17H,3-6,10-11H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyYOMAUDCEEYWQEW-QJHJCNPRSA-N
MW436.42 g/mol
LogP3.82
Rot. Bonds5

About (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

(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 (PubChem CID 155864644) has the molecular formula C20H25F5N2O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155864644
Molecular FormulaC20H25F5N2O3
Molecular Weight436.42 g/mol
Exact Mass436.18
IUPAC Name(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
SMILESCC(C)CCN1CC[C@H]2[C@@H]1CC(=O)N2Cc1cc(F)cc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24F2N2O.C2HF3O2/c1-12(2)3-5-21-6-4-16-17(21)10-18(23)22(16)11-13-7-14(19)9-15(20)8-13;3-2(4,5)1(6)7/h7-9,12,16-17H,3-6,10-11H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyYOMAUDCEEYWQEW-QJHJCNPRSA-N
XLogP3.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-4-[(3,5-difluorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155864723
(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
(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,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171695652
(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)-1-(1-methyl-1,2,4-triazole-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 155865335
(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-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824677
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685521
(3aS,6aS)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1CC[C@H]2[C@@H]1CC(=O)N2Cc1cc(F)cc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YOMAUDCEEYWQEW-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H24F2N2O.C2HF3O2/c1-12(2)3-5-21-6-4-16-17(21)10-18(23)22(16)11-13-7-14(19)9-15(20)8-13;3-2(4,5)1(6)7/h7-9,12,16-17H,3-6,10-11H2,1-2H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 436.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155864644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).