(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

C22H27F5N2O3 — CID 155864653

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2CC2CCCCC2)N1Cc1cccc(F)c1F
InChIInChI=1S/C20H26F2N2O.C2HF3O2/c21-16-8-4-7-15(20(16)22)13-24-17-9-10-23(18(17)11-19(24)25)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h4,7-8,14,17-18H,1-3,5-6,9-13H2;(H,6,7)/t17-,18-;/m0./s1
InChIKeyMWFLXESZYPASGS-APTPAJQOSA-N
MW462.46 g/mol
LogP4.35
Rot. Bonds4

About (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

(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 (PubChem CID 155864653) has the molecular formula C22H27F5N2O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155864653
Molecular FormulaC22H27F5N2O3
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2CC2CCCCC2)N1Cc1cccc(F)c1F
InChIInChI=1S/C20H26F2N2O.C2HF3O2/c21-16-8-4-7-15(20(16)22)13-24-17-9-10-23(18(17)11-19(24)25)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h4,7-8,14,17-18H,1-3,5-6,9-13H2;(H,6,7)/t17-,18-;/m0./s1
InChIKeyMWFLXESZYPASGS-APTPAJQOSA-N
XLogP4.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-4-benzyl-1-[(2,3-difluorophenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685444
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685696
(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
(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
(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
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
(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,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)-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
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1C[C@H]2[C@H](CCN2CC2CCCCC2)N1Cc1cccc(F)c1F.
What is the InChIKey of (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?
The InChIKey is MWFLXESZYPASGS-APTPAJQOSA-N. The full InChI is InChI=1S/C20H26F2N2O.C2HF3O2/c21-16-8-4-7-15(20(16)22)13-24-17-9-10-23(18(17)11-19(24)25)12-14-5-2-1-3-6-14;3-2(4,5)1(6)7/h4,7-8,14,17-18H,1-3,5-6,9-13H2;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 462.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155864653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).