N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

C17H23F3N2O5 — CID 171343840

IUPACN-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESCOc1cccc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5/c1-27-13-8-6-7-12(11-13)22-14(23)9-4-2-3-5-10-21-15(24)16(25,26)17(18,19)20/h6-8,11,25-26H,2-5,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyHJHYBPRGQFXQLP-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.94
Rot. Bonds10

About N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide

N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (PubChem CID 171343840) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
PubChem CID171343840
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC NameN-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide
SMILESCOc1cccc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5/c1-27-13-8-6-7-12(11-13)22-14(23)9-4-2-3-5-10-21-15(24)16(25,26)17(18,19)20/h6-8,11,25-26H,2-5,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyHJHYBPRGQFXQLP-UHFFFAOYSA-N
XLogP1.94
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxyanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18154986
5-(carbamoylamino)-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 38207270
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
5-[[2-(3-methoxyanilino)-2-oxoethyl]amino]pentanamide
CID 106237534
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109
N-(3-methoxyphenyl)-3-(4-methylanilino)propanamide
CID 109034467
N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 112998618
N-(5-hydroxypentyl)-N'-(3-methoxyphenyl)oxamide
CID 108519583
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
N-(3-methoxyphenyl)-3-(3-methoxypropylamino)propanamide
CID 109015598
N-(3-methoxyphenyl)-2-(3,3,3-trifluoropropylamino)acetamide
CID 63226538

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The IUPAC name of N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide (CID 171343840) is N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The canonical SMILES for N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is COc1cccc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)c1.
What is the InChIKey of N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
The InChIKey is HJHYBPRGQFXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-27-13-8-6-7-12(11-13)22-14(23)9-4-2-3-5-10-21-15(24)16(25,26)17(18,19)20/h6-8,11,25-26H,2-5,9-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide?
N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide has a molecular weight of 392.37 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-7-[(3,3,3-trifluoro-2,2-dihydroxypropanoyl)amino]heptanamide is sourced from PubChem (CID 171343840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).