N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide

C27H29F6NO3 — CID 19601026

IUPACN-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCC12CCC(=O)OC1=CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H29F6NO3/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(35)37-21)16(24)6-7-19(24)23(36)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,13,15-17,19H,4,6-7,9-12H2,1-2H3,(H,34,36)
InChIKeyGPTAONIBMFGUEI-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.35
Rot. Bonds2

About N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide

N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (PubChem CID 19601026) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
PubChem CID19601026
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC NameN-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCC12CCC(=O)OC1=CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H29F6NO3/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(35)37-21)16(24)6-7-19(24)23(36)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,13,15-17,19H,4,6-7,9-12H2,1-2H3,(H,34,36)
InChIKeyGPTAONIBMFGUEI-UHFFFAOYSA-N
XLogP7.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide with MolForge

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Related Compounds

(9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 171036814
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 169441241
(3aS,3bS,9aR,9bR,11aS)-6-cyclopropyl-9a,11a-dimethyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69357525
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate
CID 139196279
N-[2,5-bis(trifluoromethyl)phenyl]-3a,7-dimethyl-7-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]-1,2,3,4,5,6,6a,8,9,10,10a,10b-dodecahydrobenzo[e]azulene-3-carboxamide
CID 142266532
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carboxamide
CID 69026079
[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromen-1-yl] benzoate
CID 71313901
(8S,9S,10R,13S,14S)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154065769
(1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69054244
(8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68972999

Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide (CID 19601026) is N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide.
What is the SMILES notation for N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The canonical SMILES for N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is CC12CCC(=O)OC1=CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12.
What is the InChIKey of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The InChIKey is GPTAONIBMFGUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(35)37-21)16(24)6-7-19(24)23(36)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,13,15-17,19H,4,6-7,9-12H2,1-2H3,(H,34,36).
What are the key properties of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-1-carboxamide is sourced from PubChem (CID 19601026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).