N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide

C18H23F3N4O3 — CID 87069652

IUPACN-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)c1nnc(CNc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C18H23F3N4O3/c1-2-3-4-6-13(11-25(27)12-26)17-24-23-16(28-17)10-22-15-8-5-7-14(9-15)18(19,20)21/h5,7-9,12-13,22,27H,2-4,6,10-11H2,1H3/t13-/m0/s1
InChIKeyBRIZWQOQNVCCGX-ZDUSSCGKSA-N
MW400.40 g/mol
LogP4.21
Rot. Bonds11

About N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide

N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide (PubChem CID 87069652) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide
PubChem CID87069652
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)c1nnc(CNc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C18H23F3N4O3/c1-2-3-4-6-13(11-25(27)12-26)17-24-23-16(28-17)10-22-15-8-5-7-14(9-15)18(19,20)21/h5,7-9,12-13,22,27H,2-4,6,10-11H2,1H3/t13-/m0/s1
InChIKeyBRIZWQOQNVCCGX-ZDUSSCGKSA-N
XLogP4.21
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
CID 11245694
N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
CID 11163828
N-hydroxy-N-[(2S)-2-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]heptyl]formamide
CID 87069632
N-[(2R)-2-(5-benzyl-1,3,4-oxadiazol-2-yl)heptyl]-N-phenylmethoxyformamide
CID 86603578
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)
CID 159896907
1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride
CID 70300182
3-[acetyl(pentyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113123127

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide (CID 87069652) is N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide is CCCCC[C@@H](CN(O)C=O)c1nnc(CNc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide?
The InChIKey is BRIZWQOQNVCCGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-2-3-4-6-13(11-25(27)12-26)17-24-23-16(28-17)10-22-15-8-5-7-14(9-15)18(19,20)21/h5,7-9,12-13,22,27H,2-4,6,10-11H2,1H3/t13-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide?
N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide has a molecular weight of 400.40 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[5-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-yl]heptyl]formamide is sourced from PubChem (CID 87069652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).