(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C53H59F2N3O7 — CID 165034706

IUPAC(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCNC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O3.C26H28FNO4/c1-29-26(32)7-5-3-2-4-6-23(31)15-8-19-9-16-24-21(18-19)12-17-25(24)30-27(33)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32)(H,30,33);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+
InChIKeyNEYOERGZOGIAIR-OPJZRVSJSA-N
MW888.06 g/mol
LogP10.16
Rot. Bonds22

About (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide

(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 165034706) has the molecular formula C53H59F2N3O7 and a molecular weight of 888.06 g/mol. Its IUPAC name is (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID165034706
Molecular FormulaC53H59F2N3O7
Molecular Weight888.06 g/mol
Exact Mass887.43
IUPAC Name(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCNC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O3.C26H28FNO4/c1-29-26(32)7-5-3-2-4-6-23(31)15-8-19-9-16-24-21(18-19)12-17-25(24)30-27(33)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32)(H,30,33);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+
InChIKeyNEYOERGZOGIAIR-OPJZRVSJSA-N
XLogP10.16
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.06
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide with MolForge

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Related Compounds

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CID 44527692
N-butyl-5-[(cyclohexylamino)methyl]-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44533763
(R)-5-(2-benzyl-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90095415
4-[(E)-[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
CID 57563352
Lomitapide Impurity 2
CID 9873714
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]-2-phenylacetamide
CID 11226860
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-oxo-1,2-dihydroindene-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11342984
3-[[4-[2-[4-(Cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742128
3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 21084907
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide
CID 21085062
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide
CID 57487351

Frequently Asked Questions

What is the IUPAC name of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 165034706) is (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide is CNC(=O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)CCCCCCC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is NEYOERGZOGIAIR-OPJZRVSJSA-N. The full InChI is InChI=1S/C27H31FN2O3.C26H28FNO4/c1-29-26(32)7-5-3-2-4-6-23(31)15-8-19-9-16-24-21(18-19)12-17-25(24)30-27(33)20-10-13-22(28)14-11-20;27-21-12-9-19(10-13-21)26(32)28-24-16-11-20-17-18(8-15-23(20)24)7-14-22(29)5-3-1-2-4-6-25(30)31/h8-11,13-16,18,25H,2-7,12,17H2,1H3,(H,29,32)(H,30,33);7-10,12-15,17,24H,1-6,11,16H2,(H,28,32)(H,30,31)/b15-8+;14-7+.
What are the key properties of (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 888.06 g/mol, XLogP of 10.16, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 165034706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).