(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

C23H31F3N4O4 — CID 155837117

IUPAC(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@]2(C(=O)N3CCCC3)CCN(C(=O)Nc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N4O2.C2HF3O2/c1-23-15-10-21(19(26)24-12-5-6-13-24)11-16-25(14-9-18(21)23)20(27)22-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,27);(H,6,7)/t18-,21-;/m1./s1
InChIKeyMGKUTZFKQMJIFT-IUFJOMBNSA-N
MW484.52 g/mol
LogP3.26
Rot. Bonds2

About (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837117) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837117
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@]2(C(=O)N3CCCC3)CCN(C(=O)Nc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N4O2.C2HF3O2/c1-23-15-10-21(19(26)24-12-5-6-13-24)11-16-25(14-9-18(21)23)20(27)22-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,27);(H,6,7)/t18-,21-;/m1./s1
InChIKeyMGKUTZFKQMJIFT-IUFJOMBNSA-N
XLogP3.26
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;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

(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855300
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
(3aR,8aR)-1-methyl-6-(3-methylbutanoyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023368
1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 2113074
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-N-phenylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 154884603
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
(3aR,8aR)-1-ethyl-N-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022019
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155837117) is (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is CN1CC[C@@]2(C(=O)N3CCCC3)CCN(C(=O)Nc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGKUTZFKQMJIFT-IUFJOMBNSA-N. The full InChI is InChI=1S/C21H30N4O2.C2HF3O2/c1-23-15-10-21(19(26)24-12-5-6-13-24)11-16-25(14-9-18(21)23)20(27)22-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,27);(H,6,7)/t18-,21-;/m1./s1.
What are the key properties of (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.52 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).