2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C29H37F3N2O2 — CID 91151954

IUPAC2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(CC(=O)NCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H37F3N2O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-26(36)34(24)3)22(27)9-7-19(27)16-25(35)33-17-18-5-4-6-20(15-18)29(30,31)32/h4-6,12,14-15,19,21-24H,7-11,13,16-17H2,1-3H3,(H,33,35)/t19?,21-,22-,23-,24+,27+,28+/m0/s1
InChIKeySTSVLVGWWDSRIY-PEDZBQCXSA-N
MW502.62 g/mol
LogP5.97
Rot. Bonds4

About 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 91151954) has the molecular formula C29H37F3N2O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID91151954
Molecular FormulaC29H37F3N2O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Name2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(CC(=O)NCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H37F3N2O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-26(36)34(24)3)22(27)9-7-19(27)16-25(35)33-17-18-5-4-6-20(15-18)29(30,31)32/h4-6,12,14-15,19,21-24H,7-11,13,16-17H2,1-3H3,(H,33,35)/t19?,21-,22-,23-,24+,27+,28+/m0/s1
InChIKeySTSVLVGWWDSRIY-PEDZBQCXSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 91151954) is 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(CC(=O)NCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is STSVLVGWWDSRIY-PEDZBQCXSA-N. The full InChI is InChI=1S/C29H37F3N2O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-26(36)34(24)3)22(27)9-7-19(27)16-25(35)33-17-18-5-4-6-20(15-18)29(30,31)32/h4-6,12,14-15,19,21-24H,7-11,13,16-17H2,1-3H3,(H,33,35)/t19?,21-,22-,23-,24+,27+,28+/m0/s1.
What are the key properties of 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 91151954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).