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

C27H29F6NO3 — CID 54512055

IUPAC(2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C=C[C@@]43C)[C@@H]1C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F)C2
InChIInChI=1S/C27H29F6NO3/c1-24-9-7-17-16(4-6-21-25(17,2)10-8-22(35)37-21)19(24)11-14(13-24)23(36)34-20-12-15(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,10,12,14,16-17,19,21H,4,6-7,9,11,13H2,1-2H3,(H,34,36)/t14-,16+,17-,19-,21?,24+,25+/m0/s1
InChIKeyYJVBXRHKIAZLPK-DKRFKROISA-N
MW529.52 g/mol
LogP7.00
Rot. Bonds2

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

(2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide (PubChem CID 54512055) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide
PubChem CID54512055
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C=C[C@@]43C)[C@@H]1C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F)C2
InChIInChI=1S/C27H29F6NO3/c1-24-9-7-17-16(4-6-21-25(17,2)10-8-22(35)37-21)19(24)11-14(13-24)23(36)34-20-12-15(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,10,12,14,16-17,19,21H,4,6-7,9,11,13H2,1-2H3,(H,34,36)/t14-,16+,17-,19-,21?,24+,25+/m0/s1
InChIKeyYJVBXRHKIAZLPK-DKRFKROISA-N
XLogP7.00
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 ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?
The IUPAC name of (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide (CID 54512055) is (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide.
What is the SMILES notation for (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?
The canonical SMILES for (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4OC(=O)C=C[C@@]43C)[C@@H]1C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F)C2.
What is the InChIKey of (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?
The InChIKey is YJVBXRHKIAZLPK-DKRFKROISA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-24-9-7-17-16(4-6-21-25(17,2)10-8-22(35)37-21)19(24)11-14(13-24)23(36)34-20-12-15(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,8,10,12,14,16-17,19,21H,4,6-7,9,11,13H2,1-2H3,(H,34,36)/t14-,16+,17-,19-,21?,24+,25+/m0/s1.
What are the key properties of (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide?
(2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3bS,9aR,9bS,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]chromene-2-carboxamide is sourced from PubChem (CID 54512055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).