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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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).