2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C32H35F6NO4 — CID 155703881

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

2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155703881) has the molecular formula C32H35F6NO4 and a molecular weight of 611.62 g/mol. Its IUPAC name is 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 155703881
• Molecular Formula: C32H35F6NO4
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: CC1C[C@H]1CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H35F6NO4/c1-19-13-22(19)11-12-42-28(40)10-6-20-5-8-26-23(14-20)7-9-27(26)39(29(41)43-30(2,3)4)18-21-15-24(31(33,34)35)17-25(16-21)32(36,37)38/h5-6,8,10,14-17,19,22,27H,7,9,11-13,18H2,1-4H3/b10-6+/t19?,22-,27?/m1/s1
• InChIKey: SPTHEBMQZFQVKO-GZMDYZGESA-N
• XLogP: 8.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155703881) is 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

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

The canonical SMILES for 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CC1C[C@H]1CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.

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

The InChIKey is SPTHEBMQZFQVKO-GZMDYZGESA-N. The full InChI is InChI=1S/C32H35F6NO4/c1-19-13-22(19)11-12-42-28(40)10-6-20-5-8-26-23(14-20)7-9-27(26)39(29(41)43-30(2,3)4)18-21-15-24(31(33,34)35)17-25(16-21)32(36,37)38/h5-6,8,10,14-17,19,22,27H,7,9,11-13,18H2,1-4H3/b10-6+/t19?,22-,27?/m1/s1.

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

2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 611.62 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-methylcyclopropyl]ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155703881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).