2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C35H44F2N2O7 — CID 11527486

IUPAC2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(F)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H27F2NO2.C7H17NO5/c1-2-3-4-5-18-31(25-16-17-27(30)26(19-25)28(32)33)20-23-10-8-21(9-11-23)6-7-22-12-14-24(29)15-13-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-17,19H,2-5,18,20H2,1H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLJBJRUUOEOFKEN-WZTVWXICSA-N
MW642.74 g/mol
LogP3.29
Rot. Bonds15

About 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11527486) has the molecular formula C35H44F2N2O7 and a molecular weight of 642.74 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID11527486
Molecular FormulaC35H44F2N2O7
Molecular Weight642.74 g/mol
Exact Mass642.31
IUPAC Name2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(F)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H27F2NO2.C7H17NO5/c1-2-3-4-5-18-31(25-16-17-27(30)26(19-25)28(32)33)20-23-10-8-21(9-11-23)6-7-22-12-14-24(29)15-13-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-17,19H,2-5,18,20H2,1H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLJBJRUUOEOFKEN-WZTVWXICSA-N
XLogP3.29
TPSA153.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133
5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 158701175
[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate
CID 150081562
2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 58721225
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
CID 141168377
4-(dioctylamino)phthalic acid
CID 20818058
2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 157298219
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
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4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 11527486) is 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CCCCCCN(Cc1ccc(C#Cc2ccc(F)cc2)cc1)c1ccc(F)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is LJBJRUUOEOFKEN-WZTVWXICSA-N. The full InChI is InChI=1S/C28H27F2NO2.C7H17NO5/c1-2-3-4-5-18-31(25-16-17-27(30)26(19-25)28(32)33)20-23-10-8-21(9-11-23)6-7-22-12-14-24(29)15-13-22;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-17,19H,2-5,18,20H2,1H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 642.74 g/mol, XLogP of 3.29, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11527486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).