4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C30H32F4N2O7 — CID 163396050

About 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163396050) has the molecular formula C30H32F4N2O7 and a molecular weight of 608.59 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163396050
• Molecular Formula: C30H32F4N2O7
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.21
• IUPAC Name: 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C30H32F4N2O7/c1-41-23-14-22(31)24(42-19-9-7-15(8-10-19)29(39)40)13-21(23)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)43-30(32,33)34/h2-4,12-17,19,25-26H,5-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t15?,16-,17+,19?,25+,26-/m1/s1
• InChIKey: KZEHJDQDFPADOU-LZLZULOVSA-N
• XLogP: 5.54
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 163396050) is 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is KZEHJDQDFPADOU-LZLZULOVSA-N. The full InChI is InChI=1S/C30H32F4N2O7/c1-41-23-14-22(31)24(42-19-9-7-15(8-10-19)29(39)40)13-21(23)27(37)36-26-17-6-5-16(11-17)25(26)28(38)35-18-3-2-4-20(12-18)43-30(32,33)34/h2-4,12-17,19,25-26H,5-11H2,1H3,(H,35,38)(H,36,37)(H,39,40)/t15?,16-,17+,19?,25+,26-/m1/s1.

What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 608.59 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163396050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).