(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;bis(2,2,2-trifluoroacetic acid)

C26H29F7N2O4 — CID 155841472

IUPAC(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;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(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/C22H27FN2.2C2HF3O2/c1-15(2)24(3)22-19-7-5-4-6-18(19)20-13-25(14-21(20)22)12-16-8-10-17(23)11-9-16;2*3-2(4,5)1(6)7/h4-11,15,20-22H,12-14H2,1-3H3;2*(H,6,7)/t20-,21-,22-;;/m0../s1
InChIKeyQNGAWBOWYLNXOB-DUQFDOSRSA-N
MW566.51 g/mol
LogP5.70
Rot. Bonds4

About (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;bis(2,2,2-trifluoroacetic acid)

(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841472) has the molecular formula C26H29F7N2O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is (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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841472
Molecular FormulaC26H29F7N2O4
Molecular Weight566.51 g/mol
Exact Mass566.20
IUPAC Name(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;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(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/C22H27FN2.2C2HF3O2/c1-15(2)24(3)22-19-7-5-4-6-18(19)20-13-25(14-21(20)22)12-16-8-10-17(23)11-9-16;2*3-2(4,5)1(6)7/h4-11,15,20-22H,12-14H2,1-3H3;2*(H,6,7)/t20-,21-,22-;;/m0../s1
InChIKeyQNGAWBOWYLNXOB-DUQFDOSRSA-N
XLogP5.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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;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)-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

Frequently Asked Questions

What is the IUPAC name of (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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (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;bis(2,2,2-trifluoroacetic acid) (CID 155841472) is (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;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (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;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (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;bis(2,2,2-trifluoroacetic acid) is CC(C)N(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-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QNGAWBOWYLNXOB-DUQFDOSRSA-N. The full InChI is InChI=1S/C22H27FN2.2C2HF3O2/c1-15(2)24(3)22-19-7-5-4-6-18(19)20-13-25(14-21(20)22)12-16-8-10-17(23)11-9-16;2*3-2(4,5)1(6)7/h4-11,15,20-22H,12-14H2,1-3H3;2*(H,6,7)/t20-,21-,22-;;/m0../s1.
What are the key properties of (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;bis(2,2,2-trifluoroacetic acid)?
(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.51 g/mol, XLogP of 5.70, 4 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-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).