N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide

C24H20F6N2O3 — CID 88954771

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cccc(C)c1N1CC2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC=CC2C1=O
InChIInChI=1S/C24H20F6N2O3/c1-13-4-3-5-14(2)19(13)32-11-22(12-35-7-6-18(22)20(32)33)21(34)31-17-9-15(23(25,26)27)8-16(10-17)24(28,29)30/h3-10,18H,11-12H2,1-2H3,(H,31,34)
InChIKeyNGWLYHCLRLJKIH-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.47
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 88954771) has the molecular formula C24H20F6N2O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID88954771
Molecular FormulaC24H20F6N2O3
Molecular Weight498.42 g/mol
Exact Mass498.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCc1cccc(C)c1N1CC2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC=CC2C1=O
InChIInChI=1S/C24H20F6N2O3/c1-13-4-3-5-14(2)19(13)32-11-22(12-35-7-6-18(22)20(32)33)21(34)31-17-9-15(23(25,26)27)8-16(10-17)24(28,29)30/h3-10,18H,11-12H2,1-2H3,(H,31,34)
InChIKeyNGWLYHCLRLJKIH-UHFFFAOYSA-N
XLogP5.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 88954771) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide is Cc1cccc(C)c1N1CC2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)COC=CC2C1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is NGWLYHCLRLJKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O3/c1-13-4-3-5-14(2)19(13)32-11-22(12-35-7-6-18(22)20(32)33)21(34)31-17-9-15(23(25,26)27)8-16(10-17)24(28,29)30/h3-10,18H,11-12H2,1-2H3,(H,31,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 88954771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).