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

C27H31F6NO3 — CID 19601058

IUPACN-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCC12CCC(=O)OC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H31F6NO3/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/h3,5,13,15-17,19,21H,4,6-12H2,1-2H3,(H,34,36)
InChIKeyCVYBVKZZIYJWJJ-UHFFFAOYSA-N
MW531.54 g/mol
LogP7.23
Rot. Bonds2

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

N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide (PubChem CID 19601058) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
PubChem CID19601058
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC NameN-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
SMILESCC12CCC(=O)OC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIInChI=1S/C27H31F6NO3/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/h3,5,13,15-17,19,21H,4,6-12H2,1-2H3,(H,34,36)
InChIKeyCVYBVKZZIYJWJJ-UHFFFAOYSA-N
XLogP7.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide (CID 19601058) is N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,4,5,5a,8,9,9b,10,11-dodecahydro-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,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide is CC12CCC(=O)OC1CCC1C2CCC2(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,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
The InChIKey is CVYBVKZZIYJWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO3/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/h3,5,13,15-17,19,21H,4,6-12H2,1-2H3,(H,34,36).
What are the key properties of N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide?
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 7.23, 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,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide is sourced from PubChem (CID 19601058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).