4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide

C23H22F3N5O3 — CID 58269570

IUPAC4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C23H22F3N5O3/c1-34-19-11-16(18(23(24,25)26)10-17(19)20(32)30-22(28)29)14-5-7-31(8-6-14)21(33)15-4-2-3-13(9-15)12-27/h2-4,9-11,14H,5-8H2,1H3,(H4,28,29,30,32)
InChIKeyNJNGGJJNWWWYDL-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.02
Rot. Bonds4

About 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide

4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 58269570) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
PubChem CID58269570
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C23H22F3N5O3/c1-34-19-11-16(18(23(24,25)26)10-17(19)20(32)30-22(28)29)14-5-7-31(8-6-14)21(33)15-4-2-3-13(9-15)12-27/h2-4,9-11,14H,5-8H2,1H3,(H4,28,29,30,32)
InChIKeyNJNGGJJNWWWYDL-UHFFFAOYSA-N
XLogP3.02
TPSA134.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide (CID 58269570) is 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is NJNGGJJNWWWYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-34-19-11-16(18(23(24,25)26)10-17(19)20(32)30-22(28)29)14-5-7-31(8-6-14)21(33)15-4-2-3-13(9-15)12-27/h2-4,9-11,14H,5-8H2,1H3,(H4,28,29,30,32).
What are the key properties of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide?
4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 473.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-2-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).