N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane

C18H29F5N2O3 — CID 164604385

IUPACN-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCC(F)(F)CC1)C(C)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C16H23F5N2O3.C2H6/c1-10(26-9-14(3-4-14)16(19,20)21)12(22-11(2)24)13(25)23-7-5-15(17,18)6-8-23;1-2/h10,12H,3-9H2,1-2H3,(H,22,24);1-2H3
InChIKeyNQMNDXUIPKLXTP-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.52
Rot. Bonds6

About N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane

N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane (PubChem CID 164604385) has the molecular formula C18H29F5N2O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane
PubChem CID164604385
Molecular FormulaC18H29F5N2O3
Molecular Weight416.43 g/mol
Exact Mass416.21
IUPAC NameN-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane
SMILESCC.CC(=O)NC(C(=O)N1CCC(F)(F)CC1)C(C)OCC1(C(F)(F)F)CC1
InChIInChI=1S/C16H23F5N2O3.C2H6/c1-10(26-9-14(3-4-14)16(19,20)21)12(22-11(2)24)13(25)23-7-5-15(17,18)6-8-23;1-2/h10,12H,3-9H2,1-2H3,(H,22,24);1-2H3
InChIKeyNQMNDXUIPKLXTP-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane?
The IUPAC name of N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane (CID 164604385) is N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane.
What is the SMILES notation for N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane?
The canonical SMILES for N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane is CC.CC(=O)NC(C(=O)N1CCC(F)(F)CC1)C(C)OCC1(C(F)(F)F)CC1.
What is the InChIKey of N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane?
The InChIKey is NQMNDXUIPKLXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5N2O3.C2H6/c1-10(26-9-14(3-4-14)16(19,20)21)12(22-11(2)24)13(25)23-7-5-15(17,18)6-8-23;1-2/h10,12H,3-9H2,1-2H3,(H,22,24);1-2H3.
What are the key properties of N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane?
N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane has a molecular weight of 416.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[[1-(trifluoromethyl)cyclopropyl]methoxy]butan-2-yl]acetamide;ethane is sourced from PubChem (CID 164604385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).