(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)

C24H25F7N2O4 — CID 155825447

IUPAC(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2.2C2HF3O2/c1-22(2)20-17-6-4-3-5-16(17)18-12-23(13-19(18)20)11-14-7-9-15(21)10-8-14;2*3-2(4,5)1(6)7/h3-10,18-20H,11-13H2,1-2H3;2*(H,6,7)/t18-,19-,20-;;/m0../s1
InChIKeyCHOOVBLUSQRKDK-JADADVEQSA-N
MW538.46 g/mol
LogP4.92
Rot. Bonds3

About (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)

(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825447) has the molecular formula C24H25F7N2O4 and a molecular weight of 538.46 g/mol. Its IUPAC name is (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825447
Molecular FormulaC24H25F7N2O4
Molecular Weight538.46 g/mol
Exact Mass538.17
IUPAC Name(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2.2C2HF3O2/c1-22(2)20-17-6-4-3-5-16(17)18-12-23(13-19(18)20)11-14-7-9-15(21)10-8-14;2*3-2(4,5)1(6)7/h3-10,18-20H,11-13H2,1-2H3;2*(H,6,7)/t18-,19-,20-;;/m0../s1
InChIKeyCHOOVBLUSQRKDK-JADADVEQSA-N
XLogP4.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
CID 140876092
8-methyl-5-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
CID 140876097
5-[(2,6-difluorophenyl)methyl]-8-methyl-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
CID 140876098
8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
CID 140876113
5-[(2,3,4,5,6-pentafluorophenyl)methyl]-5a,9a,9b,10-tetrahydro-4bH-indeno[1,2-b]indole
CID 140876117
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine
CID 97381001
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine
CID 97381010
(3S,4S)-1-(9H-fluoren-9-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121923056
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-difluoroacetamide
CID 129554880
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-difluoroacetamide
CID 129555020
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154885793
(3aR,4R,8bR)-N-methyl-2-methylsulfonyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155828728

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825447) is (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@H]1c2ccccc2[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CHOOVBLUSQRKDK-JADADVEQSA-N. The full InChI is InChI=1S/C20H23FN2.2C2HF3O2/c1-22(2)20-17-6-4-3-5-16(17)18-12-23(13-19(18)20)11-14-7-9-15(21)10-8-14;2*3-2(4,5)1(6)7/h3-10,18-20H,11-13H2,1-2H3;2*(H,6,7)/t18-,19-,20-;;/m0../s1.
What are the key properties of (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.46 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).