4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid

C27H35F2N3O5 — CID 167456528

About 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid

4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid (PubChem CID 167456528) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid
• PubChem CID: 167456528
• Molecular Formula: C27H35F2N3O5
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)Oc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(C(=O)O)CC2)c(OCC(F)F)n1
• InChI: InChI=1S/C27H35F2N3O5/c1-16(2)20-7-5-6-8-22(20)32(19-11-9-18(10-12-19)26(33)34)27(35)30-21-13-14-24(37-17(3)4)31-25(21)36-15-23(28)29/h5-8,13-14,16-19,23H,9-12,15H2,1-4H3,(H,30,35)(H,33,34)
• InChIKey: VBBIHCVCTZEDMN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid (CID 167456528) is 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid is CC(C)Oc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCC(C(=O)O)CC2)c(OCC(F)F)n1.

What is the InChIKey of 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid?

The InChIKey is VBBIHCVCTZEDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-16(2)20-7-5-6-8-22(20)32(19-11-9-18(10-12-19)26(33)34)27(35)30-21-13-14-24(37-17(3)4)31-25(21)36-15-23(28)29/h5-8,13-14,16-19,23H,9-12,15H2,1-4H3,(H,30,35)(H,33,34).

What are the key properties of 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid?

4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[[2-(2,2-difluoroethoxy)-6-propan-2-yloxy-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167456528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).