N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C27H23F5N2O5 — CID 129139451

IUPACN-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)F)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H23F5N2O5/c1-38-17-11-33-12-18-22(17)25(37)23(35)20(24(36)34-13-19(28)29)21(14-5-3-2-4-6-14)26(25,39-18)15-7-9-16(10-8-15)27(30,31)32/h2-12,19-21,23,35,37H,13H2,1H3,(H,34,36)
InChIKeyJIBIWHMJMRORSZ-UHFFFAOYSA-N
MW550.48 g/mol
LogP3.74
Rot. Bonds6

About N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129139451) has the molecular formula C27H23F5N2O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129139451
Molecular FormulaC27H23F5N2O5
Molecular Weight550.48 g/mol
Exact Mass550.15
IUPAC NameN-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)F)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H23F5N2O5/c1-38-17-11-33-12-18-22(17)25(37)23(35)20(24(36)34-13-19(28)29)21(14-5-3-2-4-6-14)26(25,39-18)15-7-9-16(10-8-15)27(30,31)32/h2-12,19-21,23,35,37H,13H2,1H3,(H,34,36)
InChIKeyJIBIWHMJMRORSZ-UHFFFAOYSA-N
XLogP3.74
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129139451) is N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1C1(O)C(O)C(C(=O)NCC(F)F)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is JIBIWHMJMRORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O5/c1-38-17-11-33-12-18-22(17)25(37)23(35)20(24(36)34-13-19(28)29)21(14-5-3-2-4-6-14)26(25,39-18)15-7-9-16(10-8-15)27(30,31)32/h2-12,19-21,23,35,37H,13H2,1H3,(H,34,36).
What are the key properties of N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129139451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).