N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C29H20Cl2F6N2O2 — CID 139821901

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(Cl)cc2Cl)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C29H20Cl2F6N2O2/c1-38(14-15-10-17(28(32,33)34)12-18(11-15)29(35,36)37)26(40)24-23(20-8-7-19(30)13-22(20)31)21-6-2-4-16-5-3-9-39(25(16)21)27(24)41/h2,4,6-8,10-13H,3,5,9,14H2,1H3
InChIKeyWPKDCMRVMBOTKR-UHFFFAOYSA-N
MW613.39 g/mol
LogP8.23
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 139821901) has the molecular formula C29H20Cl2F6N2O2 and a molecular weight of 613.39 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID139821901
Molecular FormulaC29H20Cl2F6N2O2
Molecular Weight613.39 g/mol
Exact Mass612.08
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(Cl)cc2Cl)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C29H20Cl2F6N2O2/c1-38(14-15-10-17(28(32,33)34)12-18(11-15)29(35,36)37)26(40)24-23(20-8-7-19(30)13-22(20)31)21-6-2-4-16-5-3-9-39(25(16)21)27(24)41/h2,4,6-8,10-13H,3,5,9,14H2,1H3
InChIKeyWPKDCMRVMBOTKR-UHFFFAOYSA-N
XLogP8.23
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.39
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 139821901) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(Cl)cc2Cl)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is WPKDCMRVMBOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F6N2O2/c1-38(14-15-10-17(28(32,33)34)12-18(11-15)29(35,36)37)26(40)24-23(20-8-7-19(30)13-22(20)31)21-6-2-4-16-5-3-9-39(25(16)21)27(24)41/h2,4,6-8,10-13H,3,5,9,14H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 613.39 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 139821901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).