2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide

C24H23F5N2O2 — CID 122676377

IUPAC2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C(N)=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H23F5N2O2/c1-22(26,24(27,28)29)16-5-8-18-15(12-16)4-9-19-23(18,10-11-31(19)21(33)20(30)32)13-14-2-6-17(25)7-3-14/h2-3,5-8,12,19H,4,9-11,13H2,1H3,(H2,30,32)/t19-,22?,23-/m1/s1
InChIKeyLBHPCLAWZXWKGF-QQHBYLCDSA-N
MW466.45 g/mol
LogP4.09
Rot. Bonds3

About 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide

2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide (PubChem CID 122676377) has the molecular formula C24H23F5N2O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
PubChem CID122676377
Molecular FormulaC24H23F5N2O2
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Name2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C(N)=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H23F5N2O2/c1-22(26,24(27,28)29)16-5-8-18-15(12-16)4-9-19-23(18,10-11-31(19)21(33)20(30)32)13-14-2-6-17(25)7-3-14/h2-3,5-8,12,19H,4,9-11,13H2,1H3,(H2,30,32)/t19-,22?,23-/m1/s1
InChIKeyLBHPCLAWZXWKGF-QQHBYLCDSA-N
XLogP4.09
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
CID 122676748
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
CID 122676435
(6S)-6-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpiperidin-2-one
CID 122676760
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
CID 122676409
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318
3-[2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 122676370
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 122676333
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
CID 159926428
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 122676360

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide (CID 122676377) is 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C(N)=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide?
The InChIKey is LBHPCLAWZXWKGF-QQHBYLCDSA-N. The full InChI is InChI=1S/C24H23F5N2O2/c1-22(26,24(27,28)29)16-5-8-18-15(12-16)4-9-19-23(18,10-11-31(19)21(33)20(30)32)13-14-2-6-17(25)7-3-14/h2-3,5-8,12,19H,4,9-11,13H2,1H3,(H2,30,32)/t19-,22?,23-/m1/s1.
What are the key properties of 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide?
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide has a molecular weight of 466.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 122676377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).