4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C23H22F6N4O4 — CID 66560314

IUPAC4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N4O2.C2HF3O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H4,25,26,27,29);(H,6,7)
InChIKeyJIPXWJLPAUWEHT-UHFFFAOYSA-N
MW532.44 g/mol
LogP3.77
Rot. Bonds3

About 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66560314) has the molecular formula C23H22F6N4O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID66560314
Molecular FormulaC23H22F6N4O4
Molecular Weight532.44 g/mol
Exact Mass532.15
IUPAC Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N4O2.C2HF3O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H4,25,26,27,29);(H,6,7)
InChIKeyJIPXWJLPAUWEHT-UHFFFAOYSA-N
XLogP3.77
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 53.77
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-(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
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-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269697
N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269599
4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269602
benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152836
4-[1-[(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269732
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 66560314) is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIPXWJLPAUWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2.C2HF3O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H4,25,26,27,29);(H,6,7).
What are the key properties of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66560314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).