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

C19H24F3N5O2 — CID 58269697

IUPAC4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)14-10-12(15(28)26-17(23)24)2-3-13(14)11-4-8-27(9-5-11)16(29)18(25)6-1-7-18/h2-3,10-11H,1,4-9,25H2,(H4,23,24,26,28)
InChIKeyGOFTVRJKGDIHHB-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.71
Rot. Bonds3

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

4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269697) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269697
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)14-10-12(15(28)26-17(23)24)2-3-13(14)11-4-8-27(9-5-11)16(29)18(25)6-1-7-18/h2-3,10-11H,1,4-9,25H2,(H4,23,24,26,28)
InChIKeyGOFTVRJKGDIHHB-UHFFFAOYSA-N
XLogP1.71
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269602
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
N-(diaminomethylidene)-4-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide;N-(diaminomethylidene)-4-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 159303073
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269599
4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560565
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269706
4-[1-[(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269732
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548
N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 91412240

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269697) is 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3(N)CCC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is GOFTVRJKGDIHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c20-19(21,22)14-10-12(15(28)26-17(23)24)2-3-13(14)11-4-8-27(9-5-11)16(29)18(25)6-1-7-18/h2-3,10-11H,1,4-9,25H2,(H4,23,24,26,28).
What are the key properties of 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 411.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).