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

C18H21F3N4O2 — CID 44610104

IUPAC4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)
InChIKeyAZBYJNPBRNIJSK-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.23
Rot. Bonds3

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

4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (PubChem CID 44610104) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
PubChem CID44610104
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26)
InChIKeyAZBYJNPBRNIJSK-UHFFFAOYSA-N
XLogP2.23
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.23
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-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide (CID 44610104) is 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is AZBYJNPBRNIJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)14-9-12(15(26)24-17(22)23)3-4-13(14)10-5-7-25(8-6-10)16(27)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H4,22,23,24,26).
What are the key properties of 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide?
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 382.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44610104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).