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

C24H26F3N5O3 — CID 58269652

IUPACN-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H26F3N5O3/c1-31(2)21(34)15-3-5-16(6-4-15)22(35)32-11-9-14(10-12-32)18-8-7-17(20(33)30-23(28)29)13-19(18)24(25,26)27/h3-8,13-14H,9-12H2,1-2H3,(H4,28,29,30,33)
InChIKeyADLMRNIWWIXEDK-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.84
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269652) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269652
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C24H26F3N5O3/c1-31(2)21(34)15-3-5-16(6-4-15)22(35)32-11-9-14(10-12-32)18-8-7-17(20(33)30-23(28)29)13-19(18)24(25,26)27/h3-8,13-14H,9-12H2,1-2H3,(H4,28,29,30,33)
InChIKeyADLMRNIWWIXEDK-UHFFFAOYSA-N
XLogP2.84
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.84
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
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511304
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 57403992
1-(Naphthalene-1-carbonyl)-piperidine-4-carboxylic acid amide
CID 845121
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269652) is N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ADLMRNIWWIXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-31(2)21(34)15-3-5-16(6-4-15)22(35)32-11-9-14(10-12-32)18-8-7-17(20(33)30-23(28)29)13-19(18)24(25,26)27/h3-8,13-14H,9-12H2,1-2H3,(H4,28,29,30,33).
What are the key properties of N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 489.50 g/mol, XLogP of 2.84, 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-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).