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

C18H23F3N4O2 — CID 58269716

IUPAC4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O2/c1-2-3-15(26)25-8-6-11(7-9-25)13-5-4-12(16(27)24-17(22)23)10-14(13)18(19,20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H4,22,23,24,27)
InChIKeyNKKVGMALGGLPHE-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.63
Rot. Bonds4

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

4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269716) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269716
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESCCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O2/c1-2-3-15(26)25-8-6-11(7-9-25)13-5-4-12(16(27)24-17(22)23)10-14(13)18(19,20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H4,22,23,24,27)
InChIKeyNKKVGMALGGLPHE-UHFFFAOYSA-N
XLogP2.63
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.63
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-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269716) is 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is CCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is NKKVGMALGGLPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-2-3-15(26)25-8-6-11(7-9-25)13-5-4-12(16(27)24-17(22)23)10-14(13)18(19,20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H4,22,23,24,27).
What are the key properties of 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 384.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).