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

C22H20F6N4O2 — CID 58269551

IUPACN-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O2/c23-21(24,25)15-4-1-13(2-5-15)19(34)32-9-7-12(8-10-32)16-6-3-14(18(33)31-20(29)30)11-17(16)22(26,27)28/h1-6,11-12H,7-10H2,(H4,29,30,31,33)
InChIKeyLADSAFWLFOMHNF-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.16
Rot. Bonds3

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

N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide (PubChem CID 58269551) has the molecular formula C22H20F6N4O2 and a molecular weight of 486.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
PubChem CID58269551
Molecular FormulaC22H20F6N4O2
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC NameN-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O2/c23-21(24,25)15-4-1-13(2-5-15)19(34)32-9-7-12(8-10-32)16-6-3-14(18(33)31-20(29)30)11-17(16)22(26,27)28/h1-6,11-12H,7-10H2,(H4,29,30,31,33)
InChIKeyLADSAFWLFOMHNF-UHFFFAOYSA-N
XLogP4.16
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.16
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)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide (CID 58269551) is N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide?
The InChIKey is LADSAFWLFOMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O2/c23-21(24,25)15-4-1-13(2-5-15)19(34)32-9-7-12(8-10-32)16-6-3-14(18(33)31-20(29)30)11-17(16)22(26,27)28/h1-6,11-12H,7-10H2,(H4,29,30,31,33).
What are the key properties of N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide?
N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide has a molecular weight of 486.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58269551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).