2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide

C20H29F3N4O3S — CID 166335068

IUPAC2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide
SMILESCC(C)CC(C(N)=O)C(=O)NC1CN(C(=O)CCCc2nccs2)CCC1C(F)(F)F
InChIInChI=1S/C20H29F3N4O3S/c1-12(2)10-13(18(24)29)19(30)26-15-11-27(8-6-14(15)20(21,22)23)17(28)5-3-4-16-25-7-9-31-16/h7,9,12-15H,3-6,8,10-11H2,1-2H3,(H2,24,29)(H,26,30)
InChIKeyRISUSGNFHMVYDD-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.51
Rot. Bonds9

About 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide

2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide (PubChem CID 166335068) has the molecular formula C20H29F3N4O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide
PubChem CID166335068
Molecular FormulaC20H29F3N4O3S
Molecular Weight462.54 g/mol
Exact Mass462.19
IUPAC Name2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide
SMILESCC(C)CC(C(N)=O)C(=O)NC1CN(C(=O)CCCc2nccs2)CCC1C(F)(F)F
InChIInChI=1S/C20H29F3N4O3S/c1-12(2)10-13(18(24)29)19(30)26-15-11-27(8-6-14(15)20(21,22)23)17(28)5-3-4-16-25-7-9-31-16/h7,9,12-15H,3-6,8,10-11H2,1-2H3,(H2,24,29)(H,26,30)
InChIKeyRISUSGNFHMVYDD-UHFFFAOYSA-N
XLogP2.51
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide?
The IUPAC name of 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide (CID 166335068) is 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide.
What is the SMILES notation for 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide?
The canonical SMILES for 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide is CC(C)CC(C(N)=O)C(=O)NC1CN(C(=O)CCCc2nccs2)CCC1C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide?
The InChIKey is RISUSGNFHMVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3S/c1-12(2)10-13(18(24)29)19(30)26-15-11-27(8-6-14(15)20(21,22)23)17(28)5-3-4-16-25-7-9-31-16/h7,9,12-15H,3-6,8,10-11H2,1-2H3,(H2,24,29)(H,26,30).
What are the key properties of 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide?
2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide has a molecular weight of 462.54 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-N'-[1-[4-(1,3-thiazol-2-yl)butanoyl]-4-(trifluoromethyl)piperidin-3-yl]propanediamide is sourced from PubChem (CID 166335068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).