[1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate

C27H28F6N2O2 — CID 151115063

About [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate

[1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate (PubChem CID 151115063) has the molecular formula C27H28F6N2O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate
• PubChem CID: 151115063
• Molecular Formula: C27H28F6N2O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate
• SMILES: CCN(c1cc2c(cc1CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O)CCC2)C1C=CC1
• InChI: InChI=1S/C27H28F6N2O2/c1-2-35(22-7-4-8-22)24-14-18-6-3-5-17(18)12-19(24)13-23(37-25(34)36)11-16-9-20(26(28,29)30)15-21(10-16)27(31,32)33/h4,7,9-10,12,14-15,22-23H,2-3,5-6,8,11,13H2,1H3,(H2,34,36)
• InChIKey: MQYZTXWGWKNIOK-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate?

The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate (CID 151115063) is [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate.

What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate?

The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate is CCN(c1cc2c(cc1CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O)CCC2)C1C=CC1.

What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate?

The InChIKey is MQYZTXWGWKNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O2/c1-2-35(22-7-4-8-22)24-14-18-6-3-5-17(18)12-19(24)13-23(37-25(34)36)11-16-9-20(26(28,29)30)15-21(10-16)27(31,32)33/h4,7,9-10,12,14-15,22-23H,2-3,5-6,8,11,13H2,1H3,(H2,34,36).

What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate?

[1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate has a molecular weight of 526.52 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[6-[cyclobut-2-en-1-yl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]propan-2-yl] carbamate is sourced from PubChem (CID 151115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).