N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C21H20F4N4O2 — CID 58269516

IUPACN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N4O2/c22-15-4-1-13(2-5-15)19(31)29-9-7-12(8-10-29)16-6-3-14(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-6,11-12H,7-10H2,(H4,26,27,28,30)
InChIKeyVKFYSQSTERJHNR-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.28
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269516) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269516
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC NameN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N4O2/c22-15-4-1-13(2-5-15)19(31)29-9-7-12(8-10-29)16-6-3-14(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-6,11-12H,7-10H2,(H4,26,27,28,30)
InChIKeyVKFYSQSTERJHNR-UHFFFAOYSA-N
XLogP3.28
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.28
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 N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269516) is N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VKFYSQSTERJHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c22-15-4-1-13(2-5-15)19(31)29-9-7-12(8-10-29)16-6-3-14(18(30)28-20(26)27)11-17(16)21(23,24)25/h1-6,11-12H,7-10H2,(H4,26,27,28,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 436.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).