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

C31H26F6N2O5 — CID 139827765

IUPACN-[[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
SMILESCOCCOc1cccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n3c4c(cccc24)OCC3)c1
InChIInChI=1S/C31H26F6N2O5/c1-38(17-18-13-20(30(32,33)34)16-21(14-18)31(35,36)37)28(40)26-25(19-5-3-6-22(15-19)43-12-11-42-2)23-7-4-8-24-27(23)39(29(26)41)9-10-44-24/h3-8,13-16H,9-12,17H2,1-2H3
InChIKeySMCOAERAOSDDJU-UHFFFAOYSA-N
MW620.55 g/mol
LogP6.40
Rot. Bonds8

About 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

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 (PubChem CID 139827765) has the molecular formula C31H26F6N2O5 and a molecular weight of 620.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID139827765
Molecular FormulaC31H26F6N2O5
Molecular Weight620.55 g/mol
Exact Mass620.17
IUPAC NameN-[[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
SMILESCOCCOc1cccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n3c4c(cccc24)OCC3)c1
InChIInChI=1S/C31H26F6N2O5/c1-38(17-18-13-20(30(32,33)34)16-21(14-18)31(35,36)37)28(40)26-25(19-5-3-6-22(15-19)43-12-11-42-2)23-7-4-8-24-27(23)39(29(26)41)9-10-44-24/h3-8,13-16H,9-12,17H2,1-2H3
InChIKeySMCOAERAOSDDJU-UHFFFAOYSA-N
XLogP6.40
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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]-N-methyl-8-oxo-5-phenyl-7H-1,7-naphthyridine-6-carboxamide
CID 10458817
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
CID 161424774
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-azaspiro[2.5]octane-6-carboxamide
CID 142832524
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1cccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)n3c4c(cccc24)OCC3)c1.
What is the InChIKey of 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?
The InChIKey is SMCOAERAOSDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N2O5/c1-38(17-18-13-20(30(32,33)34)16-21(14-18)31(35,36)37)28(40)26-25(19-5-3-6-22(15-19)43-12-11-42-2)23-7-4-8-24-27(23)39(29(26)41)9-10-44-24/h3-8,13-16H,9-12,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 620.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139827765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).