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

C32H22F6N2O2S — CID 139827766

IUPACN-[[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
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2cccc3ccccc23)c2cccc3c2n(c1=O)CCS3
InChIInChI=1S/C32H22F6N2O2S/c1-39(17-18-14-20(31(33,34)35)16-21(15-18)32(36,37)38)29(41)27-26(23-9-4-7-19-6-2-3-8-22(19)23)24-10-5-11-25-28(24)40(30(27)42)12-13-43-25/h2-11,14-16H,12-13,17H2,1H3
InChIKeyHEVJNUJYGXXPCI-UHFFFAOYSA-N
MW612.60 g/mol
LogP8.24
Rot. Bonds4

About 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

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 (PubChem CID 139827766) has the molecular formula C32H22F6N2O2S and a molecular weight of 612.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID139827766
Molecular FormulaC32H22F6N2O2S
Molecular Weight612.60 g/mol
Exact Mass612.13
IUPAC NameN-[[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
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2cccc3ccccc23)c2cccc3c2n(c1=O)CCS3
InChIInChI=1S/C32H22F6N2O2S/c1-39(17-18-14-20(31(33,34)35)16-21(15-18)32(36,37)38)29(41)27-26(23-9-4-7-19-6-2-3-8-22(19)23)24-10-5-11-25-28(24)40(30(27)42)12-13-43-25/h2-11,14-16H,12-13,17H2,1H3
InChIKeyHEVJNUJYGXXPCI-UHFFFAOYSA-N
XLogP8.24
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-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]-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
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]-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
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
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]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
CID 159823645
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]-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-6-azaspiro[2.5]octane-6-carboxamide
CID 142832524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2cccc3ccccc23)c2cccc3c2n(c1=O)CCS3.
What is the InChIKey of 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?
The InChIKey is HEVJNUJYGXXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F6N2O2S/c1-39(17-18-14-20(31(33,34)35)16-21(15-18)32(36,37)38)29(41)27-26(23-9-4-7-19-6-2-3-8-22(19)23)24-10-5-11-25-28(24)40(30(27)42)12-13-43-25/h2-11,14-16H,12-13,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 612.60 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139827766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).