benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate

C28H35F5N2O4 — CID 66875645

IUPACbenzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
SMILESCN(C)C[C@@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C28H35F5N2O4/c1-35(2)18-21(17-25(37)38-19-20-11-7-6-8-12-20)34-24(36)13-9-4-3-5-10-16-39-28(32,33)22-14-15-23(29)27(31)26(22)30/h6-8,11-12,14-15,21H,3-5,9-10,13,16-19H2,1-2H3,(H,34,36)/t21-/m1/s1
InChIKeyAZESFVOSVQFTTR-OAQYLSRUSA-N
MW558.59 g/mol
LogP5.69
Rot. Bonds17

About benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate

benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate (PubChem CID 66875645) has the molecular formula C28H35F5N2O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
PubChem CID66875645
Molecular FormulaC28H35F5N2O4
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Namebenzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
SMILESCN(C)C[C@@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C28H35F5N2O4/c1-35(2)18-21(17-25(37)38-19-20-11-7-6-8-12-20)34-24(36)13-9-4-3-5-10-16-39-28(32,33)22-14-15-23(29)27(31)26(22)30/h6-8,11-12,14-15,21H,3-5,9-10,13,16-19H2,1-2H3,(H,34,36)/t21-/m1/s1
InChIKeyAZESFVOSVQFTTR-OAQYLSRUSA-N
XLogP5.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
[(2R)-3-carboxy-2-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]propyl]-trimethylazanium
CID 66910851
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate?
The IUPAC name of benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate (CID 66875645) is benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate.
What is the SMILES notation for benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate?
The canonical SMILES for benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate is CN(C)C[C@@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCOC(F)(F)c1ccc(F)c(F)c1F.
What is the InChIKey of benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate?
The InChIKey is AZESFVOSVQFTTR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35F5N2O4/c1-35(2)18-21(17-25(37)38-19-20-11-7-6-8-12-20)34-24(36)13-9-4-3-5-10-16-39-28(32,33)22-14-15-23(29)27(31)26(22)30/h6-8,11-12,14-15,21H,3-5,9-10,13,16-19H2,1-2H3,(H,34,36)/t21-/m1/s1.
What are the key properties of benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate?
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate has a molecular weight of 558.59 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate is sourced from PubChem (CID 66875645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).