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

C21H22F3N5O3 — CID 58269571

IUPACN-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H22F3N5O3/c1-32-17-11-13(15(21(22,23)24)10-14(17)18(30)28-20(25)26)12-5-8-29(9-6-12)19(31)16-4-2-3-7-27-16/h2-4,7,10-12H,5-6,8-9H2,1H3,(H4,25,26,28,30)
InChIKeyKMXBMYFNSZFTGB-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.54
Rot. Bonds4

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

N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 58269571) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID58269571
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC NameN-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H22F3N5O3/c1-32-17-11-13(15(21(22,23)24)10-14(17)18(30)28-20(25)26)12-5-8-29(9-6-12)19(31)16-4-2-3-7-27-16/h2-4,7,10-12H,5-6,8-9H2,1H3,(H4,25,26,28,30)
InChIKeyKMXBMYFNSZFTGB-UHFFFAOYSA-N
XLogP2.54
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.54
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 N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide (CID 58269571) is N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide is COc1cc(C2CCN(C(=O)c3ccccn3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is KMXBMYFNSZFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-32-17-11-13(15(21(22,23)24)10-14(17)18(30)28-20(25)26)12-5-8-29(9-6-12)19(31)16-4-2-3-7-27-16/h2-4,7,10-12H,5-6,8-9H2,1H3,(H4,25,26,28,30).
What are the key properties of N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 449.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methoxy-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).