6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C29H24ClFN4O2 — CID 2349013

IUPAC6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C29H24ClFN4O2/c30-20-15-13-19(14-16-20)26-22-10-6-7-17-34-25(18-37-24-12-5-4-11-23(24)31)33-35(29(22)34)27(26)28(36)32-21-8-2-1-3-9-21/h1-5,8-9,11-16H,6-7,10,17-18H2,(H,32,36)
InChIKeyVLIDFXDDSZFDCS-UHFFFAOYSA-N
MW514.99 g/mol
LogP6.76
Rot. Bonds6

About 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 2349013) has the molecular formula C29H24ClFN4O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID2349013
Molecular FormulaC29H24ClFN4O2
Molecular Weight514.99 g/mol
Exact Mass514.16
IUPAC Name6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2
InChIInChI=1S/C29H24ClFN4O2/c30-20-15-13-19(14-16-20)26-22-10-6-7-17-34-25(18-37-24-12-5-4-11-23(24)31)33-35(29(22)34)27(26)28(36)32-21-8-2-1-3-9-21/h1-5,8-9,11-16H,6-7,10,17-18H2,(H,32,36)
InChIKeyVLIDFXDDSZFDCS-UHFFFAOYSA-N
XLogP6.76
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 2349013) is 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is O=C(Nc1ccccc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(COc4ccccc4F)nn13)CCCC2.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is VLIDFXDDSZFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2/c30-20-15-13-19(14-16-20)26-22-10-6-7-17-34-25(18-37-24-12-5-4-11-23(24)31)33-35(29(22)34)27(26)28(36)32-21-8-2-1-3-9-21/h1-5,8-9,11-16H,6-7,10,17-18H2,(H,32,36).
What are the key properties of 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 2349013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).