4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide

C17H21F3N4O3 — CID 58269726

IUPAC4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H21F3N4O3/c1-9(25)24-5-3-10(4-6-24)11-8-14(27-2)12(15(26)23-16(21)22)7-13(11)17(18,19)20/h7-8,10H,3-6H2,1-2H3,(H4,21,22,23,26)
InChIKeyYJSNLCXICDTNMR-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.85
Rot. Bonds3

About 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide

4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 58269726) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
PubChem CID58269726
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H21F3N4O3/c1-9(25)24-5-3-10(4-6-24)11-8-14(27-2)12(15(26)23-16(21)22)7-13(11)17(18,19)20/h7-8,10H,3-6H2,1-2H3,(H4,21,22,23,26)
InChIKeyYJSNLCXICDTNMR-UHFFFAOYSA-N
XLogP1.85
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide (CID 58269726) is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is YJSNLCXICDTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-9(25)24-5-3-10(4-6-24)11-8-14(27-2)12(15(26)23-16(21)22)7-13(11)17(18,19)20/h7-8,10H,3-6H2,1-2H3,(H4,21,22,23,26).
What are the key properties of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 386.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).