(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide

C29H42FN3O5 — CID 163395875

About (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163395875) has the molecular formula C29H42FN3O5 and a molecular weight of 531.67 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163395875
• Molecular Formula: C29H42FN3O5
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.31
• IUPAC Name: (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1cc(F)c(OC2CCC(C)(C(N)=O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C
• InChI: InChI=1S/C29H42FN3O5/c1-28(2,3)15-32-26(35)23-16-6-7-17(12-16)24(23)33-25(34)19-13-22(20(30)14-21(19)37-5)38-18-8-10-29(4,11-9-18)27(31)36/h13-14,16-18,23-24H,6-12,15H2,1-5H3,(H2,31,36)(H,32,35)(H,33,34)/t16-,17+,18?,23+,24-,29?/m1/s1
• InChIKey: SSYOVAOFSXUDDX-WSYGUEGQSA-N
• XLogP: 3.95
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 163395875) is (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(OC2CCC(C)(C(N)=O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)(C)C.

What is the InChIKey of (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is SSYOVAOFSXUDDX-WSYGUEGQSA-N. The full InChI is InChI=1S/C29H42FN3O5/c1-28(2,3)15-32-26(35)23-16-6-7-17(12-16)24(23)33-25(34)19-13-22(20(30)14-21(19)37-5)38-18-8-10-29(4,11-9-18)27(31)36/h13-14,16-18,23-24H,6-12,15H2,1-5H3,(H2,31,36)(H,32,35)(H,33,34)/t16-,17+,18?,23+,24-,29?/m1/s1.

What are the key properties of (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide?

(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 531.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).