4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C24H21F6N5O4 — CID 66560565

IUPAC4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N5O2.C2HF3O2/c23-22(24,25)18-11-16(19(31)29-21(27)28)5-6-17(18)14-7-9-30(10-8-14)20(32)15-3-1-13(12-26)2-4-15;3-2(4,5)1(6)7/h1-6,11,14H,7-10H2,(H4,27,28,29,31);(H,6,7)
InChIKeyOVSPIVYQUQWQBD-UHFFFAOYSA-N
MW557.45 g/mol
LogP3.64
Rot. Bonds3

About 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 66560565) has the molecular formula C24H21F6N5O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID66560565
Molecular FormulaC24H21F6N5O4
Molecular Weight557.45 g/mol
Exact Mass557.15
IUPAC Name4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F3N5O2.C2HF3O2/c23-22(24,25)18-11-16(19(31)29-21(27)28)5-6-17(18)14-7-9-30(10-8-14)20(32)15-3-1-13(12-26)2-4-15;3-2(4,5)1(6)7/h1-6,11,14H,7-10H2,(H4,27,28,29,31);(H,6,7)
InChIKeyOVSPIVYQUQWQBD-UHFFFAOYSA-N
XLogP3.64
TPSA162.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
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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Related Compounds

4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
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
4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269697
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269706
N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269599
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269602
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982
4-[1-[(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269732
benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152836

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 66560565) is 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OVSPIVYQUQWQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C2HF3O2/c23-22(24,25)18-11-16(19(31)29-21(27)28)5-6-17(18)14-7-9-30(10-8-14)20(32)15-3-1-13(12-26)2-4-15;3-2(4,5)1(6)7/h1-6,11,14H,7-10H2,(H4,27,28,29,31);(H,6,7).
What are the key properties of 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66560565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).