2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C28H28F6N2O5 — CID 155168746

About 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 155168746) has the molecular formula C28H28F6N2O5 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• PubChem CID: 155168746
• Molecular Formula: C28H28F6N2O5
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)NOC1CCCCO1
• InChI: InChI=1S/C28H28F6N2O5/c29-27(30,31)20-14-18(15-21(16-20)28(32,33)34)10-11-36(26(38)39)23-8-6-19-13-17(4-7-22(19)23)5-9-24(37)35-41-25-3-1-2-12-40-25/h4-5,7,9,13-16,23,25H,1-3,6,8,10-12H2,(H,35,37)(H,38,39)/b9-5+
• InChIKey: ZQRHULZPVQDCCV-WEVVVXLNSA-N
• XLogP: 6.52
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 155168746) is 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)NOC1CCCCO1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The InChIKey is ZQRHULZPVQDCCV-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H28F6N2O5/c29-27(30,31)20-14-18(15-21(16-20)28(32,33)34)10-11-36(26(38)39)23-8-6-19-13-17(4-7-22(19)23)5-9-24(37)35-41-25-3-1-2-12-40-25/h4-5,7,9,13-16,23,25H,1-3,6,8,10-12H2,(H,35,37)(H,38,39)/b9-5+.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 586.53 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 155168746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).