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

C22H28F6N2O4 — CID 155832327

IUPAC6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CC3CC3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2.2C2HF3O2/c1-19-11-9-18(16-5-3-2-4-6-16)10-12-20(14-17(18)19)13-15-7-8-15;2*3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;2*(H,6,7)
InChIKeyLUECGTTYAXWJBP-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.01
Rot. Bonds3

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

6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832327) has the molecular formula C22H28F6N2O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832327
Molecular FormulaC22H28F6N2O4
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CC3CC3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2.2C2HF3O2/c1-19-11-9-18(16-5-3-2-4-6-16)10-12-20(14-17(18)19)13-15-7-8-15;2*3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;2*(H,6,7)
InChIKeyLUECGTTYAXWJBP-UHFFFAOYSA-N
XLogP4.01
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4R,8aS)-4-benzhydryl-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 69932896
2-Tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 88966589
[(3S,4R)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185321
[(3R,4S)-4-(4-fluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185629
2-Tert-butyl-4-[2-[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylic acid
CID 117737370
2-tert-butyl-4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylic acid
CID 117737371
[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123608828
3-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44233414
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154885793
2-ethyl-1-methyl-4-[(2S)-2-phenylbutyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154885929
1-[(E)-3-phenylprop-2-enyl]-4-(spiro[2.5]octan-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154887723
2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154888734

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155832327) is 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(c3ccccc3)CCN(CC3CC3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LUECGTTYAXWJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.2C2HF3O2/c1-19-11-9-18(16-5-3-2-4-6-16)10-12-20(14-17(18)19)13-15-7-8-15;2*3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;2*(H,6,7).
What are the key properties of 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 498.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).