N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide

C25H22F3N5O3 — CID 155445822

IUPACN-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CNCC3)cc1
InChIInChI=1S/C25H22F3N5O3/c1-29-22(34)16-4-6-18(7-5-16)32-23-17(12-15-2-8-19(9-3-15)36-25(26,27)28)13-31-33(23)21-14-30-11-10-20(21)24(32)35/h2-9,13,30H,10-12,14H2,1H3,(H,29,34)
InChIKeyJZGNNCQJGAPLOH-UHFFFAOYSA-N
MW497.48 g/mol
LogP2.98
Rot. Bonds5

About N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide

N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide (PubChem CID 155445822) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
PubChem CID155445822
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC NameN-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CNCC3)cc1
InChIInChI=1S/C25H22F3N5O3/c1-29-22(34)16-4-6-18(7-5-16)32-23-17(12-15-2-8-19(9-3-15)36-25(26,27)28)13-31-33(23)21-14-30-11-10-20(21)24(32)35/h2-9,13,30H,10-12,14H2,1H3,(H,29,34)
InChIKeyJZGNNCQJGAPLOH-UHFFFAOYSA-N
XLogP2.98
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?
The IUPAC name of N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide (CID 155445822) is N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide.
What is the SMILES notation for N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?
The canonical SMILES for N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CNCC3)cc1.
What is the InChIKey of N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?
The InChIKey is JZGNNCQJGAPLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-29-22(34)16-4-6-18(7-5-16)32-23-17(12-15-2-8-19(9-3-15)36-25(26,27)28)13-31-33(23)21-14-30-11-10-20(21)24(32)35/h2-9,13,30H,10-12,14H2,1H3,(H,29,34).
What are the key properties of N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide?
N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide has a molecular weight of 497.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide is sourced from PubChem (CID 155445822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).