N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide

C19H21F3N6O2 — CID 58269632

IUPACN-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C2CCN(C(=O)c3ncc[nH]3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21F3N6O2/c1-10-8-13(14(19(20,21)22)9-12(10)16(29)27-18(23)24)11-2-6-28(7-3-11)17(30)15-25-4-5-26-15/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,26)(H4,23,24,27,29)
InChIKeyMDYYKXMIVYVUAQ-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.17
Rot. Bonds3

About N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 58269632) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID58269632
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C2CCN(C(=O)c3ncc[nH]3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21F3N6O2/c1-10-8-13(14(19(20,21)22)9-12(10)16(29)27-18(23)24)11-2-6-28(7-3-11)17(30)15-25-4-5-26-15/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,26)(H4,23,24,27,29)
InChIKeyMDYYKXMIVYVUAQ-UHFFFAOYSA-N
XLogP2.17
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 58269549
N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 44609646
N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide
CID 58269553
4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
CID 58269745
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269706
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
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
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
CID 91506979
1H-imidazol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 126821129

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide (CID 58269632) is N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C2CCN(C(=O)c3ncc[nH]3)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is MDYYKXMIVYVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-10-8-13(14(19(20,21)22)9-12(10)16(29)27-18(23)24)11-2-6-28(7-3-11)17(30)15-25-4-5-26-15/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,26)(H4,23,24,27,29).
What are the key properties of N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 422.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).