4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

C21H21F3N4O2 — CID 58269513

IUPAC4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29)
InChIKeyQSBOEASQKPQRPF-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.14
Rot. Bonds3

About 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide

4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 58269513) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID58269513
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29)
InChIKeyQSBOEASQKPQRPF-UHFFFAOYSA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.14
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
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
(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
N-methyl-4-[2-[methyl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 70693582
4-[(2,6-Dimethyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10785784
1-[4-[3,5-Bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 11433486
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217762
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217764

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 58269513) is 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is QSBOEASQKPQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)17-12-15(18(29)27-20(25)26)6-7-16(17)13-8-10-28(11-9-13)19(30)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H4,25,26,27,29).
What are the key properties of 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 418.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).