N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C32H40F3N3O4 — CID 11714050

IUPACN-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3O2.C2HF3O2/c1-21-9-8-14-27(22(21)2)30(35)33-19-25-17-32(18-26(25)20-33)16-15-28(23-10-4-3-5-11-23)31-29(34)24-12-6-7-13-24;3-2(4,5)1(6)7/h3-5,8-11,14,24-26,28H,6-7,12-13,15-20H2,1-2H3,(H,31,34);(H,6,7)/t25-,26?,28?;/m0./s1
InChIKeyWHPUYCVFLPXIQT-MHZJPKGYSA-N
MW587.68 g/mol
LogP5.38
Rot. Bonds7

About N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11714050) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID11714050
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC NameN-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3O2.C2HF3O2/c1-21-9-8-14-27(22(21)2)30(35)33-19-25-17-32(18-26(25)20-33)16-15-28(23-10-4-3-5-11-23)31-29(34)24-12-6-7-13-24;3-2(4,5)1(6)7/h3-5,8-11,14,24-26,28H,6-7,12-13,15-20H2,1-2H3,(H,31,34);(H,6,7)/t25-,26?,28?;/m0./s1
InChIKeyWHPUYCVFLPXIQT-MHZJPKGYSA-N
XLogP5.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3aS)-5-(cyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11685075
N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 11520255
N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11649385
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202
N-[3-[(3aS)-5-(1-acetylpiperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11671664
N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91351033
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 11592286
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
2-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 24880747
N-[3-[5-[1-[(2S)-2-hydroxypropyl]-2,4-dimethyl-6-oxopyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 24742447
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 90851082

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 11714050) is N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WHPUYCVFLPXIQT-MHZJPKGYSA-N. The full InChI is InChI=1S/C30H39N3O2.C2HF3O2/c1-21-9-8-14-27(22(21)2)30(35)33-19-25-17-32(18-26(25)20-33)16-15-28(23-10-4-3-5-11-23)31-29(34)24-12-6-7-13-24;3-2(4,5)1(6)7/h3-5,8-11,14,24-26,28H,6-7,12-13,15-20H2,1-2H3,(H,31,34);(H,6,7)/t25-,26?,28?;/m0./s1.
What are the key properties of N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.68 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11714050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).