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

C17H21F3N4O3 — CID 58269588

IUPACN-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)
InChIKeyBKTAXDHHVZLQOP-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.47
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269588) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269588
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC NameN-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26)
InChIKeyBKTAXDHHVZLQOP-UHFFFAOYSA-N
XLogP1.47
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269588) is N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is COCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BKTAXDHHVZLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-27-9-14(25)24-6-4-10(5-7-24)12-3-2-11(15(26)23-16(21)22)8-13(12)17(18,19)20/h2-3,8,10H,4-7,9H2,1H3,(H4,21,22,23,26).
What are the key properties of N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 386.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(2-methoxyacetyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).