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

C31H43F3N4O5 — CID 11671664

IUPACN-[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
SMILESCC(=O)N1CCC(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N4O3.C2HF3O2/c1-21(34)32-15-11-24(12-16-32)29(36)33-19-25-17-31(18-26(25)20-33)14-13-27(22-7-3-2-4-8-22)30-28(35)23-9-5-6-10-23;3-2(4,5)1(6)7/h2-4,7-8,23-27H,5-6,9-20H2,1H3,(H,30,35);(H,6,7)/t25-,26?,27?;/m0./s1
InChIKeyXDWCNGPCPWEBLC-CQWZFICBSA-N
MW608.70 g/mol
LogP3.71
Rot. Bonds7

About 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

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 (PubChem CID 11671664) has the molecular formula C31H43F3N4O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID11671664
Molecular FormulaC31H43F3N4O5
Molecular Weight608.70 g/mol
Exact Mass608.32
IUPAC NameN-[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
SMILESCC(=O)N1CCC(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H42N4O3.C2HF3O2/c1-21(34)32-15-11-24(12-16-32)29(36)33-19-25-17-31(18-26(25)20-33)14-13-27(22-7-3-2-4-8-22)30-28(35)23-9-5-6-10-23;3-2(4,5)1(6)7/h2-4,7-8,23-27H,5-6,9-20H2,1H3,(H,30,35);(H,6,7)/t25-,26?,27?;/m0./s1
InChIKeyXDWCNGPCPWEBLC-CQWZFICBSA-N
XLogP3.71
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-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-(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
1-acetyl-N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-4-carboxamide
CID 90936339
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-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 140518540
1-(cyclopentanecarbonyl)-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]azetidine-3-carboxamide
CID 140518539
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-(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
oxolan-3-yl N-[3-[(3aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
CID 69147589
3-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxybenzoic acid
CID 24742446
(2S)-2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid
CID 24742528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)C[C@H]3C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XDWCNGPCPWEBLC-CQWZFICBSA-N. The full InChI is InChI=1S/C29H42N4O3.C2HF3O2/c1-21(34)32-15-11-24(12-16-32)29(36)33-19-25-17-31(18-26(25)20-33)14-13-27(22-7-3-2-4-8-22)30-28(35)23-9-5-6-10-23;3-2(4,5)1(6)7/h2-4,7-8,23-27H,5-6,9-20H2,1H3,(H,30,35);(H,6,7)/t25-,26?,27?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 608.70 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11671664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).