1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O4 — CID 155848227

IUPAC1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2.2C2HF3O2/c1-14(2)19-12-10-17(15-7-5-4-6-8-15)9-11-18(3)16(17)13-19;2*3-2(4,5)1(6)7/h4-8,14,16H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyMWUHGBYYOJGQBT-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.01
Rot. Bonds2

About 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848227) has the molecular formula C21H28F6N2O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848227
Molecular FormulaC21H28F6N2O4
Molecular Weight486.45 g/mol
Exact Mass486.20
IUPAC Name1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2.2C2HF3O2/c1-14(2)19-12-10-17(15-7-5-4-6-8-15)9-11-18(3)16(17)13-19;2*3-2(4,5)1(6)7/h4-8,14,16H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyMWUHGBYYOJGQBT-UHFFFAOYSA-N
XLogP4.01
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(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

2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
CID 155861692
[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97381103
3-methyl-4-phenyl-1-propan-2-ylpiperidin-4-ol
CID 134380041
(3aR,7aS)-6-(furan-2-ylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 124813445
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155848227) is 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MWUHGBYYOJGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2.2C2HF3O2/c1-14(2)19-12-10-17(15-7-5-4-6-8-15)9-11-18(3)16(17)13-19;2*3-2(4,5)1(6)7/h4-8,14,16H,9-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 486.45 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).