N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C26H24F3N5O2 — CID 58269706

IUPACN-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4ccccn4)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O2/c27-26(28,29)21-15-18(23(35)33-25(30)31)7-8-20(21)16-9-12-34(13-10-16)24(36)19-5-3-4-17(14-19)22-6-1-2-11-32-22/h1-8,11,14-16H,9-10,12-13H2,(H4,30,31,33,35)
InChIKeyIHTMDXRIXBUPJW-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.20
Rot. Bonds4

About N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269706) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269706
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC NameN-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4ccccn4)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O2/c27-26(28,29)21-15-18(23(35)33-25(30)31)7-8-20(21)16-9-12-34(13-10-16)24(36)19-5-3-4-17(14-19)22-6-1-2-11-32-22/h1-8,11,14-16H,9-10,12-13H2,(H4,30,31,33,35)
InChIKeyIHTMDXRIXBUPJW-UHFFFAOYSA-N
XLogP4.20
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
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-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
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-(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
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
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
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 58269632

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269706) is N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3cccc(-c4ccccn4)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IHTMDXRIXBUPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-26(28,29)21-15-18(23(35)33-25(30)31)7-8-20(21)16-9-12-34(13-10-16)24(36)19-5-3-4-17(14-19)22-6-1-2-11-32-22/h1-8,11,14-16H,9-10,12-13H2,(H4,30,31,33,35).
What are the key properties of N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).