(E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C50H48F12N2O5 — CID 165060691

About (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165060691) has the molecular formula C50H48F12N2O5 and a molecular weight of 984.92 g/mol. Its IUPAC name is (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 165060691
• Molecular Formula: C50H48F12N2O5
• Molecular Weight: 984.92 g/mol
• Exact Mass: 984.34
• IUPAC Name: (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CCC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.O=C(/C=C/c1ccc2c(c1)CCC2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO
• InChI: InChI=1S/C28H29F6NO3.C22H19F6NO2/c1-5-22(36)9-6-17-7-10-23-19(12-17)8-11-24(23)35(25(37)38-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;23-21(24,25)16-8-14(9-17(10-16)22(26,27)28)11-29-20-6-3-15-7-13(2-5-19(15)20)1-4-18(31)12-30/h6-7,9-10,12-15,24H,5,8,11,16H2,1-4H3;1-2,4-5,7-10,20,29-30H,3,6,11-12H2/b9-6+;4-1+
• InChIKey: RDMPCYSIFZDRON-LDWVDBOMSA-N
• XLogP: 13.22
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.92
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
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 (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165060691) is (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CCC(=O)/C=C/c1ccc2c(c1)CCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.O=C(/C=C/c1ccc2c(c1)CCC2NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.

What is the InChIKey of (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is RDMPCYSIFZDRON-LDWVDBOMSA-N. The full InChI is InChI=1S/C28H29F6NO3.C22H19F6NO2/c1-5-22(36)9-6-17-7-10-23-19(12-17)8-11-24(23)35(25(37)38-26(2,3)4)16-18-13-20(27(29,30)31)15-21(14-18)28(32,33)34;23-21(24,25)16-8-14(9-17(10-16)22(26,27)28)11-29-20-6-3-15-7-13(2-5-19(15)20)1-4-18(31)12-30/h6-7,9-10,12-15,24H,5,8,11,16H2,1-4H3;1-2,4-5,7-10,20,29-30H,3,6,11-12H2/b9-6+;4-1+.

What are the key properties of (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?

(E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 984.92 g/mol, XLogP of 13.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165060691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).