4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C16H19F3N4O2 — CID 51031001

IUPAC4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25)
InChIKeyQMHRLXNEGYTSRV-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.84
Rot. Bonds2

About 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 51031001) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID51031001
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25)
InChIKeyQMHRLXNEGYTSRV-UHFFFAOYSA-N
XLogP1.84
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 51031001) is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is CC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is QMHRLXNEGYTSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25).
What are the key properties of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 356.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 51031001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).