(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C48H42F12N2O7 — CID 165025380

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C25H23F6NO3.C23H19F6NO4/c1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-30(19-6-4-15-8-13(2-5-18(15)19)3-7-20(31)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5,7-11,19H,4,6,12H2,1H3,(H,31,32)/b7-4+;7-3+
InChIKeyLULWHLAVVVLXMF-CPHCWDGXSA-N
MW986.85 g/mol
LogP13.05
Rot. Bonds11

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165025380) has the molecular formula C48H42F12N2O7 and a molecular weight of 986.85 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165025380
Molecular FormulaC48H42F12N2O7
Molecular Weight986.85 g/mol
Exact Mass986.28
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C25H23F6NO3.C23H19F6NO4/c1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-30(19-6-4-15-8-13(2-5-18(15)19)3-7-20(31)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5,7-11,19H,4,6,12H2,1H3,(H,31,32)/b7-4+;7-3+
InChIKeyLULWHLAVVVLXMF-CPHCWDGXSA-N
XLogP13.05
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.85
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165025380) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CCC(=O)/C=C/c1ccc2c(c1)CCC2N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C(=O)OCc1cc(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-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is LULWHLAVVVLXMF-CPHCWDGXSA-N. The full InChI is InChI=1S/C25H23F6NO3.C23H19F6NO4/c1-3-20(33)7-4-15-5-8-21-17(10-15)6-9-22(21)32(2)23(34)35-14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31;1-30(19-6-4-15-8-13(2-5-18(15)19)3-7-20(31)32)21(33)34-12-14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h4-5,7-8,10-13,22H,3,6,9,14H2,1-2H3;2-3,5,7-11,19H,4,6,12H2,1H3,(H,31,32)/b7-4+;7-3+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 986.85 g/mol, XLogP of 13.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165025380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).