(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C27H27F6NO4 — CID 155168282

About (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155168282) has the molecular formula C27H27F6NO4 and a molecular weight of 543.50 g/mol. Its IUPAC name is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
• PubChem CID: 155168282
• Molecular Formula: C27H27F6NO4
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.18
• IUPAC Name: (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21
• InChI: InChI=1S/C27H27F6NO4/c1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b9-5+
• InChIKey: DXAVHNIZZWGEER-WEVVVXLNSA-N
• XLogP: 7.29
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155168282) is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.

What is the InChIKey of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The InChIKey is DXAVHNIZZWGEER-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H27F6NO4/c1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b9-5+.

What are the key properties of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 543.50 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 155168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).