tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate

C27H28F6N2O3 — CID 155703777

IUPACtert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(N)=O)ccc21
InChIInChI=1S/C27H28F6N2O3/c1-25(2,3)38-24(37)35(22-8-6-18-12-16(4-7-21(18)22)5-9-23(34)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H2,34,36)/b9-5+
InChIKeyVNPXFTFWAUYDPW-WEVVVXLNSA-N
MW542.52 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 155703777) has the molecular formula C27H28F6N2O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID155703777
Molecular FormulaC27H28F6N2O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Nametert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(N)=O)ccc21
InChIInChI=1S/C27H28F6N2O3/c1-25(2,3)38-24(37)35(22-8-6-18-12-16(4-7-21(18)22)5-9-23(34)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H2,34,36)/b9-5+
InChIKeyVNPXFTFWAUYDPW-WEVVVXLNSA-N
XLogP6.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 44524826
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2,3-dihydro-1H-inden-5-yl(piperidin-2-yl)methyl]carbamate
CID 9983969
(2E)-3-{4-[(Isobutyrylamino)methyl]-3-(trifluoromethyl)phenyl}-N-{2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl}acrylamide
CID 58247965
tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 58248001
tert-butyl {4-[(1E)-3-oxo-3-({2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl}amino)prop-1-en-1-yl]-2-(trifluoromethyl)benzyl}carbamate
CID 58248008
methyl (E)-3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614476
(E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614496
N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 58929245
N-[5-(2-ethyl-4-methylbenzoyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 58929251
tert-butyl (3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 59212635
tert-butyl 3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 68251357
tert-butyl N-[5-[(E)-3-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 68342176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate (CID 155703777) is tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(N)=O)ccc21.
What is the InChIKey of tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is VNPXFTFWAUYDPW-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H28F6N2O3/c1-25(2,3)38-24(37)35(22-8-6-18-12-16(4-7-21(18)22)5-9-23(34)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H2,34,36)/b9-5+.
What are the key properties of tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 542.52 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 155703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).