10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C27H24ClF3N2O5 — CID 129138447

IUPAC10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1nc(Cl)cc2c1C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H24ClF3N2O5/c1-33(2)24(35)19-20(14-7-5-4-6-8-14)26(15-9-11-16(12-10-15)27(29,30)31)25(36,22(19)34)21-17(38-26)13-18(28)32-23(21)37-3/h4-13,19-20,22,34,36H,1-3H3
InChIKeyLMOAOLBLTLUJRN-UHFFFAOYSA-N
MW548.95 g/mol
LogP4.10
Rot. Bonds4

About 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138447) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138447
Molecular FormulaC27H24ClF3N2O5
Molecular Weight548.95 g/mol
Exact Mass548.13
IUPAC Name10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1nc(Cl)cc2c1C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H24ClF3N2O5/c1-33(2)24(35)19-20(14-7-5-4-6-8-14)26(15-9-11-16(12-10-15)27(29,30)31)25(36,22(19)34)21-17(38-26)13-18(28)32-23(21)37-3/h4-13,19-20,22,34,36H,1-3H3
InChIKeyLMOAOLBLTLUJRN-UHFFFAOYSA-N
XLogP4.10
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138447) is 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1nc(Cl)cc2c1C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is LMOAOLBLTLUJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-33(2)24(35)19-20(14-7-5-4-6-8-14)26(15-9-11-16(12-10-15)27(29,30)31)25(36,22(19)34)21-17(38-26)13-18(28)32-23(21)37-3/h4-13,19-20,22,34,36H,1-3H3.
What are the key properties of 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).