(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid

C36H33F5N2O7 — CID 176816351

About (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid

(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid (PubChem CID 176816351) has the molecular formula C36H33F5N2O7 and a molecular weight of 700.66 g/mol. Its IUPAC name is (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
• PubChem CID: 176816351
• Molecular Formula: C36H33F5N2O7
• Molecular Weight: 700.66 g/mol
• Exact Mass: 700.22
• IUPAC Name: (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
• SMILES: COc1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2F)cc1C(=O)NC1C2CCC(/C2=C/C(=O)O)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H33F5N2O7/c1-35(2,3)50-34(48)18-5-10-26(37)22(14-18)17-6-12-28(49-4)24(13-17)32(46)43-31-21-9-8-20(23(21)16-29(44)45)30(31)33(47)42-19-7-11-27(38)25(15-19)36(39,40)41/h5-7,10-16,20-21,30-31H,8-9H2,1-4H3,(H,42,47)(H,43,46)(H,44,45)/b23-16-/t20?,21?,30-,31?/m0/s1
• InChIKey: HVPUIMGKQSLAOV-HTCHQIQRSA-N
• XLogP: 7.02
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid?

The IUPAC name of (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid (CID 176816351) is (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid.

What is the SMILES notation for (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid?

The canonical SMILES for (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid is COc1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2F)cc1C(=O)NC1C2CCC(/C2=C/C(=O)O)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid?

The InChIKey is HVPUIMGKQSLAOV-HTCHQIQRSA-N. The full InChI is InChI=1S/C36H33F5N2O7/c1-35(2,3)50-34(48)18-5-10-26(37)22(14-18)17-6-12-28(49-4)24(13-17)32(46)43-31-21-9-8-20(23(21)16-29(44)45)30(31)33(47)42-19-7-11-27(38)25(15-19)36(39,40)41/h5-7,10-16,20-21,30-31H,8-9H2,1-4H3,(H,42,47)(H,43,46)(H,44,45)/b23-16-/t20?,21?,30-,31?/m0/s1.

What are the key properties of (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid?

(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid has a molecular weight of 700.66 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid is sourced from PubChem (CID 176816351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).