(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C26H22F6N2O2 — CID 24794608

IUPAC(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCc3c(ccc4[nH]c(=O)ccc34)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H22F6N2O2/c1-24-11-10-14-15(3-8-20-16(14)4-9-22(35)33-20)17(24)6-7-19(24)23(36)34-21-12-13(25(27,28)29)2-5-18(21)26(30,31)32/h2-5,8-9,12,17,19H,6-7,10-11H2,1H3,(H,33,35)(H,34,36)/t17-,19+,24-/m0/s1
InChIKeyNTHPTTDPVCTXML-PDOGEWKWSA-N
MW508.46 g/mol
LogP6.65
Rot. Bonds2

About (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 24794608) has the molecular formula C26H22F6N2O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID24794608
Molecular FormulaC26H22F6N2O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCc3c(ccc4[nH]c(=O)ccc34)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H22F6N2O2/c1-24-11-10-14-15(3-8-20-16(14)4-9-22(35)33-20)17(24)6-7-19(24)23(36)34-21-12-13(25(27,28)29)2-5-18(21)26(30,31)32/h2-5,8-9,12,17,19H,6-7,10-11H2,1H3,(H,33,35)(H,34,36)/t17-,19+,24-/m0/s1
InChIKeyNTHPTTDPVCTXML-PDOGEWKWSA-N
XLogP6.65
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 24794608) is (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is C[C@]12CCc3c(ccc4[nH]c(=O)ccc34)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is NTHPTTDPVCTXML-PDOGEWKWSA-N. The full InChI is InChI=1S/C26H22F6N2O2/c1-24-11-10-14-15(3-8-20-16(14)4-9-22(35)33-20)17(24)6-7-19(24)23(36)34-21-12-13(25(27,28)29)2-5-18(21)26(30,31)32/h2-5,8-9,12,17,19H,6-7,10-11H2,1H3,(H,33,35)(H,34,36)/t17-,19+,24-/m0/s1.
What are the key properties of (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 508.46 g/mol, XLogP of 6.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-11a-methyl-7-oxo-2,3,3a,6,10,11-hexahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 24794608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).