3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C30H41F2N3O6 — CID 163395235

About 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163395235) has the molecular formula C30H41F2N3O6 and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163395235
• Molecular Formula: C30H41F2N3O6
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.30
• IUPAC Name: 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1cc(F)c(OC2CCC(C)(C(N)=O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(F)CCOCC1
• InChI: InChI=1S/C30H41F2N3O6/c1-29(28(33)38)7-5-19(6-8-29)41-23-14-20(22(39-2)15-21(23)31)26(36)35-25-18-4-3-17(13-18)24(25)27(37)34-16-30(32)9-11-40-12-10-30/h14-15,17-19,24-25H,3-13,16H2,1-2H3,(H2,33,38)(H,34,37)(H,35,36)
• InChIKey: VLMAZGAQGJJZOQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 163395235) is 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(OC2CCC(C)(C(N)=O)CC2)cc1C(=O)NC1C2CCC(C2)C1C(=O)NCC1(F)CCOCC1.

What is the InChIKey of 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is VLMAZGAQGJJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O6/c1-29(28(33)38)7-5-19(6-8-29)41-23-14-20(22(39-2)15-21(23)31)26(36)35-25-18-4-3-17(13-18)24(25)27(37)34-16-30(32)9-11-40-12-10-30/h14-15,17-19,24-25H,3-13,16H2,1-2H3,(H2,33,38)(H,34,37)(H,35,36).

What are the key properties of 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?

3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 577.67 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163395235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).