N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide

C19H25F3N4O2 — CID 58269629

IUPACN-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)16(28)26-8-6-11(7-9-26)13-5-4-12(15(27)25-17(23)24)10-14(13)19(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H4,23,24,25,27)
InChIKeyGCFQTXXNPYVOLQ-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.87
Rot. Bonds2

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

N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269629) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269629
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC NameN-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)16(28)26-8-6-11(7-9-26)13-5-4-12(15(27)25-17(23)24)10-14(13)19(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H4,23,24,25,27)
InChIKeyGCFQTXXNPYVOLQ-UHFFFAOYSA-N
XLogP2.87
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
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)-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
N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269588

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269629) is N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is CC(C)(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GCFQTXXNPYVOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-18(2,3)16(28)26-8-6-11(7-9-26)13-5-4-12(15(27)25-17(23)24)10-14(13)19(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H4,23,24,25,27).
What are the key properties of N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 398.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).