4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide

C17H22F3N5O2 — CID 58269547

IUPAC4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N5O2/c1-24(2)16(27)25-7-5-10(6-8-25)12-4-3-11(14(26)23-15(21)22)9-13(12)17(18,19)20/h3-4,9-10H,5-8H2,1-2H3,(H4,21,22,23,26)
InChIKeyXHLSNIVPKFFIBU-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.98
Rot. Bonds2

About 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide

4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 58269547) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID58269547
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N5O2/c1-24(2)16(27)25-7-5-10(6-8-25)12-4-3-11(14(26)23-15(21)22)9-13(12)17(18,19)20/h3-4,9-10H,5-8H2,1-2H3,(H4,21,22,23,26)
InChIKeyXHLSNIVPKFFIBU-UHFFFAOYSA-N
XLogP1.98
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide (CID 58269547) is 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is XHLSNIVPKFFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-24(2)16(27)25-7-5-10(6-8-25)12-4-3-11(14(26)23-15(21)22)9-13(12)17(18,19)20/h3-4,9-10H,5-8H2,1-2H3,(H4,21,22,23,26).
What are the key properties of 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 58269547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).