[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride

C15H19ClF3N3O4 — CID 119561001

IUPAC[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H18F3N3O4.ClH/c1-19-10-4-6-20(7-5-10)14(22)12-8-11(25-9-15(16,17)18)2-3-13(12)21(23)24;/h2-3,8,10,19H,4-7,9H2,1H3;1H
InChIKeyVUNXHVQTWFLDNV-UHFFFAOYSA-N
MW397.78 g/mol
LogP2.78
Rot. Bonds5

About [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride

[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride (PubChem CID 119561001) has the molecular formula C15H19ClF3N3O4 and a molecular weight of 397.78 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
PubChem CID119561001
Molecular FormulaC15H19ClF3N3O4
Molecular Weight397.78 g/mol
Exact Mass397.10
IUPAC Name[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H18F3N3O4.ClH/c1-19-10-4-6-20(7-5-10)14(22)12-8-11(25-9-15(16,17)18)2-3-13(12)21(23)24;/h2-3,8,10,19H,4-7,9H2,1H3;1H
InChIKeyVUNXHVQTWFLDNV-UHFFFAOYSA-N
XLogP2.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 52.78
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

[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
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 [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride (CID 119561001) is [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride is CNC1CCN(C(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
The InChIKey is VUNXHVQTWFLDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4.ClH/c1-19-10-4-6-20(7-5-10)14(22)12-8-11(25-9-15(16,17)18)2-3-13(12)21(23)24;/h2-3,8,10,19H,4-7,9H2,1H3;1H.
What are the key properties of [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride?
[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride has a molecular weight of 397.78 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119561001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).