N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C29H20F6N2O4 — CID 139827761

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(C=O)cc2)c2cccc3c2n(c1=O)CCO3
InChIInChI=1S/C29H20F6N2O4/c1-36(14-17-11-19(28(30,31)32)13-20(12-17)29(33,34)35)26(39)24-23(18-7-5-16(15-38)6-8-18)21-3-2-4-22-25(21)37(27(24)40)9-10-41-22/h2-8,11-13,15H,9-10,14H2,1H3
InChIKeySDDGAQIGDKLHGU-UHFFFAOYSA-N
MW574.48 g/mol
LogP6.18
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 139827761) has the molecular formula C29H20F6N2O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID139827761
Molecular FormulaC29H20F6N2O4
Molecular Weight574.48 g/mol
Exact Mass574.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(C=O)cc2)c2cccc3c2n(c1=O)CCO3
InChIInChI=1S/C29H20F6N2O4/c1-36(14-17-11-19(28(30,31)32)13-20(12-17)29(33,34)35)26(39)24-23(18-7-5-16(15-38)6-8-18)21-3-2-4-22-25(21)37(27(24)40)9-10-41-22/h2-8,11-13,15H,9-10,14H2,1H3
InChIKeySDDGAQIGDKLHGU-UHFFFAOYSA-N
XLogP6.18
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-[3-(2-methoxyethoxy)phenyl]-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827765
4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821897
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-naphthalen-1-yl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-10-naphthalen-1-yl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827766
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 142095969
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methoxyphenyl)-N,7-dimethyl-8-oxo-1,7-naphthyridine-6-carboxamide
CID 23364040
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2,6-trimethyl-1-oxo-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 10721499
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-8-oxo-5-phenyl-7H-1,7-naphthyridine-6-carboxamide
CID 10458817
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N,1,7-trimethyl-8-oxo-2H-1,7-naphthyridine-6-carboxamide
CID 23364122
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-azaspiro[2.5]octane-6-carboxamide
CID 142832524
1-(2-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)ethanone
CID 59972687

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 139827761) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(C=O)cc2)c2cccc3c2n(c1=O)CCO3.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is SDDGAQIGDKLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O4/c1-36(14-17-11-19(28(30,31)32)13-20(12-17)29(33,34)35)26(39)24-23(18-7-5-16(15-38)6-8-18)21-3-2-4-22-25(21)37(27(24)40)9-10-41-22/h2-8,11-13,15H,9-10,14H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 574.48 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 139827761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).