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

C24H27ClFN5O3 — CID 71766942

About 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (PubChem CID 71766942) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
• PubChem CID: 71766942
• Molecular Formula: C24H27ClFN5O3
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.18
• IUPAC Name: 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
• SMILES: Cn1c(Nc2c(F)cccc2Cl)nc2nc(C(=O)NC3CCC(C)(C)CC3)c3c(c21)OCCO3
• InChI: InChI=1S/C24H27ClFN5O3/c1-24(2)9-7-13(8-10-24)27-22(32)17-19-20(34-12-11-33-19)18-21(28-17)30-23(31(18)3)29-16-14(25)5-4-6-15(16)26/h4-6,13H,7-12H2,1-3H3,(H,27,32)(H,28,29,30)
• InChIKey: NJPDJGFPMKQNNN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (CID 71766942) is 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2nc(C(=O)NC3CCC(C)(C)CC3)c3c(c21)OCCO3.

What is the InChIKey of 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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 NJPDJGFPMKQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-24(2)9-7-13(8-10-24)27-22(32)17-19-20(34-12-11-33-19)18-21(28-17)30-23(31(18)3)29-16-14(25)5-4-6-15(16)26/h4-6,13H,7-12H2,1-3H3,(H,27,32)(H,28,29,30).

What are the key properties of 4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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 487.96 g/mol, XLogP of 4.97, 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-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-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 71766942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).