(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C29H34F6N2O2 — CID 57227065

IUPAC(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(C(=O)NC(c2ccccc2)(C(F)(F)F)C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C29H34F6N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(24(39)37(22)3)23(38)36-27(28(30,31)32,29(33,34)35)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,36,38)/t18-,20-,21+,22?,25-,26+/m0/s1
InChIKeyHUQSEIFVINBNCN-CWGGTNISSA-N
MW556.59 g/mol
LogP6.52
Rot. Bonds3

About (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57227065) has the molecular formula C29H34F6N2O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID57227065
Molecular FormulaC29H34F6N2O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(C(=O)NC(c2ccccc2)(C(F)(F)F)C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C29H34F6N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(24(39)37(22)3)23(38)36-27(28(30,31)32,29(33,34)35)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,36,38)/t18-,20-,21+,22?,25-,26+/m0/s1
InChIKeyHUQSEIFVINBNCN-CWGGTNISSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 57227065) is (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CN1C(=O)C(C(=O)NC(c2ccccc2)(C(F)(F)F)C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is HUQSEIFVINBNCN-CWGGTNISSA-N. The full InChI is InChI=1S/C29H34F6N2O2/c1-25-14-7-10-20(25)18-11-12-22-26(2,21(18)13-15-25)16-19(24(39)37(22)3)23(38)36-27(28(30,31)32,29(33,34)35)17-8-5-4-6-9-17/h4-6,8-9,16,18,20-22H,7,10-15H2,1-3H3,(H,36,38)/t18-,20-,21+,22?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57227065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).