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

C23H22ClF4N5O3 — CID 71767086

About 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (PubChem CID 71767086) has the molecular formula C23H22ClF4N5O3 and a molecular weight of 527.91 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
• PubChem CID: 71767086
• Molecular Formula: C23H22ClF4N5O3
• Molecular Weight: 527.91 g/mol
• Exact Mass: 527.13
• IUPAC Name: 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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(F)(F)F)CC3)c3c(c21)OCCO3
• InChI: InChI=1S/C23H22ClF4N5O3/c1-33-17-19-18(35-9-10-36-19)16(21(34)29-12-7-5-11(6-8-12)23(26,27)28)30-20(17)32-22(33)31-15-13(24)3-2-4-14(15)25/h2-4,11-12H,5-10H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: JOVGVYWXIUYMFG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.91
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (CID 71767086) is 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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(F)(F)F)CC3)c3c(c21)OCCO3.

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

The InChIKey is JOVGVYWXIUYMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N5O3/c1-33-17-19-18(35-9-10-36-19)16(21(34)29-12-7-5-11(6-8-12)23(26,27)28)30-20(17)32-22(33)31-15-13(24)3-2-4-14(15)25/h2-4,11-12H,5-10H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of 4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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 527.91 g/mol, XLogP of 5.13, 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)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-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 71767086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).