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

C22H20F3N5O2 — CID 58269609

IUPAC4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-11-15(19(31)29-21(27)28)4-5-17(18)14-6-8-30(9-7-14)20(32)16-3-1-2-13(10-16)12-26/h1-5,10-11,14H,6-9H2,(H4,27,28,29,31)
InChIKeyWYKRFGYHTDMMFI-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.01
Rot. Bonds3

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

4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269609) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269609
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-11-15(19(31)29-21(27)28)4-5-17(18)14-6-8-30(9-7-14)20(32)16-3-1-2-13(10-16)12-26/h1-5,10-11,14H,6-9H2,(H4,27,28,29,31)
InChIKeyWYKRFGYHTDMMFI-UHFFFAOYSA-N
XLogP3.01
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.01
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

N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine
CID 51031001
2'-(1-Piperidinylcarbonyl)-2-biphenylcarbonitrile
CID 978305
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 44609645
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 44610103
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 44610104
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269513
N-{4-[1-(4-Fluoro-benzoyl)-piperidin-4-yl]-3-trifluoromethyl-benzoyl}-guanidine
CID 58269516
N-(diaminomethylidene)-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269518
N-(diaminomethylidene)-4-[1-(3-methylbutanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269522
N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269523
N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 58269551
4-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269577

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269609) is 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is N#Cc1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is WYKRFGYHTDMMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)18-11-15(19(31)29-21(27)28)4-5-17(18)14-6-8-30(9-7-14)20(32)16-3-1-2-13(10-16)12-26/h1-5,10-11,14H,6-9H2,(H4,27,28,29,31).
What are the key properties of 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 443.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).