N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C18H22F3N3O5 — CID 55740151

IUPACN-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22F3N3O5/c1-11(2)17(26)23-7-5-12(6-8-23)22-16(25)14-9-13(29-10-18(19,20)21)3-4-15(14)24(27)28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,25)
InChIKeyWOJQEJVFQYYTME-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.91
Rot. Bonds6

About N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55740151) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55740151
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC NameN-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)C(=O)N1CCC(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22F3N3O5/c1-11(2)17(26)23-7-5-12(6-8-23)22-16(25)14-9-13(29-10-18(19,20)21)3-4-15(14)24(27)28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,25)
InChIKeyWOJQEJVFQYYTME-UHFFFAOYSA-N
XLogP2.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 119461243

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55740151) is N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is CC(C)C(=O)N1CCC(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is WOJQEJVFQYYTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-11(2)17(26)23-7-5-12(6-8-23)22-16(25)14-9-13(29-10-18(19,20)21)3-4-15(14)24(27)28/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 417.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55740151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).