N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide

C37H54F4N2O2 — CID 44597199

IUPACN-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCCCCCCCCCCN(C(=O)c1c(F)cccc1C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H54F4N2O2/c1-5-6-7-8-9-10-11-12-24-43(34(45)33-28(37(39,40)41)14-13-15-29(33)38)31-19-17-26-25-16-18-30-35(2,23-21-32(44)42(30)4)27(25)20-22-36(26,31)3/h13-15,25-27,30-31H,5-12,16-24H2,1-4H3/t25-,26-,27-,30+,31-,35+,36-/m0/s1
InChIKeyFZCUONIJWVLKGV-BZCWQABISA-N
MW634.84 g/mol
LogP9.66
Rot. Bonds11

About N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide

N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 44597199) has the molecular formula C37H54F4N2O2 and a molecular weight of 634.84 g/mol. Its IUPAC name is N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID44597199
Molecular FormulaC37H54F4N2O2
Molecular Weight634.84 g/mol
Exact Mass634.41
IUPAC NameN-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCCCCCCCCCCN(C(=O)c1c(F)cccc1C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H54F4N2O2/c1-5-6-7-8-9-10-11-12-24-43(34(45)33-28(37(39,40)41)14-13-15-29(33)38)31-19-17-26-25-16-18-30-35(2,23-21-32(44)42(30)4)27(25)20-22-36(26,31)3/h13-15,25-27,30-31H,5-12,16-24H2,1-4H3/t25-,26-,27-,30+,31-,35+,36-/m0/s1
InChIKeyFZCUONIJWVLKGV-BZCWQABISA-N
XLogP9.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide (CID 44597199) is N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide is CCCCCCCCCCN(C(=O)c1c(F)cccc1C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is FZCUONIJWVLKGV-BZCWQABISA-N. The full InChI is InChI=1S/C37H54F4N2O2/c1-5-6-7-8-9-10-11-12-24-43(34(45)33-28(37(39,40)41)14-13-15-29(33)38)31-19-17-26-25-16-18-30-35(2,23-21-32(44)42(30)4)27(25)20-22-36(26,31)3/h13-15,25-27,30-31H,5-12,16-24H2,1-4H3/t25-,26-,27-,30+,31-,35+,36-/m0/s1.
What are the key properties of N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide?
N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 634.84 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-decyl-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 44597199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).