4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide

C24H18ClF4N5O3 — CID 71767088

About 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide

4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (PubChem CID 71767088) has the molecular formula C24H18ClF4N5O3 and a molecular weight of 535.89 g/mol. Its IUPAC name is 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
• PubChem CID: 71767088
• Molecular Formula: C24H18ClF4N5O3
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.10
• IUPAC Name: 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
• SMILES: Cc1cccc(Cl)c1Nc1nc2nc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c2n1C)OCCO3
• InChI: InChI=1S/C24H18ClF4N5O3/c1-11-4-3-5-15(25)16(11)32-23-33-21-18(34(23)2)20-19(36-6-7-37-20)17(31-21)22(35)30-14-9-12(24(27,28)29)8-13(26)10-14/h3-5,8-10H,6-7H2,1-2H3,(H,30,35)(H,31,32,33)
• InChIKey: DQTRQAAKIQYKFI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?

The IUPAC name of 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (CID 71767088) is 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide.

What is the SMILES notation for 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?

The canonical SMILES for 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide is Cc1cccc(Cl)c1Nc1nc2nc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c2n1C)OCCO3.

What is the InChIKey of 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?

The InChIKey is DQTRQAAKIQYKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O3/c1-11-4-3-5-15(25)16(11)32-23-33-21-18(34(23)2)20-19(36-6-7-37-20)17(31-21)22(35)30-14-9-12(24(27,28)29)8-13(26)10-14/h3-5,8-10H,6-7H2,1-2H3,(H,30,35)(H,31,32,33).

What are the key properties of 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?

4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide has a molecular weight of 535.89 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide is sourced from PubChem (CID 71767088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).