3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate

C65H60F14N6O6 — CID 165084447

IUPAC3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.Nc1cc(F)ccc1CC(=O)/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H34F7N3O4.C30H26F7N3O2/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;31-22-5-3-19(26(38)16-22)12-24(41)6-1-17-2-7-25-18(11-17)4-8-27(25)39-10-9-28(42)40-23-14-20(29(32,33)34)13-21(15-23)30(35,36)37/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);1-3,5-7,11,13-16,27,39H,4,8-10,12,38H2,(H,40,42)/b9-4+;6-1+
InChIKeyVQOJNYPKRYEBQV-QBJBGVJXSA-N
MW1287.20 g/mol
LogP15.40
Rot. Bonds18

About 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate

3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate (PubChem CID 165084447) has the molecular formula C65H60F14N6O6 and a molecular weight of 1287.20 g/mol. Its IUPAC name is 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate
PubChem CID165084447
Molecular FormulaC65H60F14N6O6
Molecular Weight1287.20 g/mol
Exact Mass1286.44
IUPAC Name3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.Nc1cc(F)ccc1CC(=O)/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H34F7N3O4.C30H26F7N3O2/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;31-22-5-3-19(26(38)16-22)12-24(41)6-1-17-2-7-25-18(11-17)4-8-27(25)39-10-9-28(42)40-23-14-20(29(32,33)34)13-21(15-23)30(35,36)37/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);1-3,5-7,11,13-16,27,39H,4,8-10,12,38H2,(H,40,42)/b9-4+;6-1+
InChIKeyVQOJNYPKRYEBQV-QBJBGVJXSA-N
XLogP15.40
TPSA185.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.20
LogP ≤ 515.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate?
The IUPAC name of 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate (CID 165084447) is 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)Cc3ccc(F)cc3N)ccc21.Nc1cc(F)ccc1CC(=O)/C=C/c1ccc2c(c1)CCC2NCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate?
The InChIKey is VQOJNYPKRYEBQV-QBJBGVJXSA-N. The full InChI is InChI=1S/C35H34F7N3O4.C30H26F7N3O2/c1-33(2,3)49-32(48)45(13-12-31(47)44-26-17-23(34(37,38)39)16-24(18-26)35(40,41)42)30-11-7-21-14-20(5-10-28(21)30)4-9-27(46)15-22-6-8-25(36)19-29(22)43;31-22-5-3-19(26(38)16-22)12-24(41)6-1-17-2-7-25-18(11-17)4-8-27(25)39-10-9-28(42)40-23-14-20(29(32,33)34)13-21(15-23)30(35,36)37/h4-6,8-10,14,16-19,30H,7,11-13,15,43H2,1-3H3,(H,44,47);1-3,5-7,11,13-16,27,39H,4,8-10,12,38H2,(H,40,42)/b9-4+;6-1+.
What are the key properties of 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate?
3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate has a molecular weight of 1287.20 g/mol, XLogP of 15.40, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-N-[3,5-bis(trifluoromethyl)phenyl]propanamide;tert-butyl N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 165084447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).