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

C20H25F3N4O3 — CID 58269599

IUPACN-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CCOCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)16-11-14(17(28)26-19(24)25)1-2-15(16)12-3-7-27(8-4-12)18(29)13-5-9-30-10-6-13/h1-2,11-13H,3-10H2,(H4,24,25,26,28)
InChIKeyCVRGIDGWLJRKSN-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.25
Rot. Bonds3

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

N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269599) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269599
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC NameN-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CCOCC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)16-11-14(17(28)26-19(24)25)1-2-15(16)12-3-7-27(8-4-12)18(29)13-5-9-30-10-6-13/h1-2,11-13H,3-10H2,(H4,24,25,26,28)
InChIKeyCVRGIDGWLJRKSN-UHFFFAOYSA-N
XLogP2.25
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.25
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

4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58269547
4-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269697
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
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
4-[1-(4-cyanobenzoyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560565
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560039
4-[1-(1-amino-2,3-dihydroindene-1-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269602
N-(diaminomethylidene)-4-[1-(3-pyridin-2-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269706
4-[1-[(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoyl]piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269732
tert-butyl (NZ)-N-[amino-[[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 66560491
N-(diaminomethylidene)-4-[1-[2-(2-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269534
4-cycloheptyl-3-(trifluoromethyl)benzamide
CID 143924548

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269599) is N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CCOCC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CVRGIDGWLJRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c21-20(22,23)16-11-14(17(28)26-19(24)25)1-2-15(16)12-3-7-27(8-4-12)18(29)13-5-9-30-10-6-13/h1-2,11-13H,3-10H2,(H4,24,25,26,28).
What are the key properties of N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 426.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).