N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

C144H113Br2F37N8O14 — CID 165100316

About N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 165100316) has the molecular formula C144H113Br2F37N8O14 and a molecular weight of 3042.26 g/mol. Its IUPAC name is N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 165100316
• Molecular Formula: C144H113Br2F37N8O14
• Molecular Weight: 3042.26 g/mol
• Exact Mass: 3038.62
• IUPAC Name: N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC1CCc2cc(Br)ccc21.Nc1cc(F)ccc1CC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.O=C(NC1CCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H21F7N2O2.C23H19F6NO3.C23H19F6NO2.C22H17F6NO3.C21H15F6NO3.C18H12BrF6NO.C9H10BrN/c29-21-5-3-17(24(36)14-21)12-22(38)6-1-15-2-7-23-16(9-15)4-8-25(23)37-26(39)18-10-19(27(30,31)32)13-20(11-18)28(33,34)35;1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;1-2-18(31)6-3-13-4-7-19-14(9-13)5-8-20(19)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)20(32)29-19-6-3-13-7-12(2-5-18(13)19)1-4-17(31)11-30;22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19(31)28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(29)30;19-13-2-3-14-9(7-13)1-4-15(14)26-16(27)10-5-11(17(20,21)22)8-12(6-10)18(23,24)25;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-3,5-7,9-11,13-14,25H,4,8,12,36H2,(H,37,39);3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);3-4,6-7,9-12,20H,2,5,8H2,1H3,(H,30,32);1-2,4-5,7-10,19,30H,3,6,11H2,(H,29,32);1-2,4,6-10,17H,3,5H2,(H,28,31)(H,29,30);2-3,5-8,15H,1,4H2,(H,26,27);2-3,5,9H,1,4,11H2/b6-1+;8-4+;6-3+;4-1+;6-2+
• InChIKey: YFEHWUDNHLQZFA-IBAJTWSASA-N
• XLogP: 36.79
• TPSA: 361.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3042.26
LogP ≤ 5	36.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide (CID 165100316) is N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is CCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC1CCc2cc(Br)ccc21.Nc1cc(F)ccc1CC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CO.O=C(NC1CCc2cc(Br)ccc21)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is YFEHWUDNHLQZFA-IBAJTWSASA-N. The full InChI is InChI=1S/C28H21F7N2O2.C23H19F6NO3.C23H19F6NO2.C22H17F6NO3.C21H15F6NO3.C18H12BrF6NO.C9H10BrN/c29-21-5-3-17(24(36)14-21)12-22(38)6-1-15-2-7-23-16(9-15)4-8-25(23)37-26(39)18-10-19(27(30,31)32)13-20(11-18)28(33,34)35;1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;1-2-18(31)6-3-13-4-7-19-14(9-13)5-8-20(19)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29;23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)20(32)29-19-6-3-13-7-12(2-5-18(13)19)1-4-17(31)11-30;22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)19(31)28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(29)30;19-13-2-3-14-9(7-13)1-4-15(14)26-16(27)10-5-11(17(20,21)22)8-12(6-10)18(23,24)25;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-3,5-7,9-11,13-14,25H,4,8,12,36H2,(H,37,39);3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32);3-4,6-7,9-12,20H,2,5,8H2,1H3,(H,30,32);1-2,4-5,7-10,19,30H,3,6,11H2,(H,29,32);1-2,4,6-10,17H,3,5H2,(H,28,31)(H,29,30);2-3,5-8,15H,1,4H2,(H,26,27);2-3,5,9H,1,4,11H2/b6-1+;8-4+;6-3+;4-1+;6-2+;;.

What are the key properties of N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide?

N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 3042.26 g/mol, XLogP of 36.79, 27 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-4-(2-amino-4-fluorophenyl)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;5-bromo-2,3-dihydro-1H-inden-1-amine;N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,5-bis(trifluoromethyl)benzamide;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 165100316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).