N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C17H28F3N3O2 — CID 110291718

IUPACN-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1CCC(CNC(=O)C2CCCN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N3O2/c1-12(2)11-22-8-5-13(6-9-22)10-21-15(24)14-4-3-7-23(14)16(25)17(18,19)20/h12-14H,3-11H2,1-2H3,(H,21,24)
InChIKeyZFNKPTNAKVGPPI-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.02
Rot. Bonds5

About N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110291718) has the molecular formula C17H28F3N3O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110291718
Molecular FormulaC17H28F3N3O2
Molecular Weight363.42 g/mol
Exact Mass363.21
IUPAC NameN-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1CCC(CNC(=O)C2CCCN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N3O2/c1-12(2)11-22-8-5-13(6-9-22)10-21-15(24)14-4-3-7-23(14)16(25)17(18,19)20/h12-14H,3-11H2,1-2H3,(H,21,24)
InChIKeyZFNKPTNAKVGPPI-UHFFFAOYSA-N
XLogP2.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110291718) is N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(C)CN1CCC(CNC(=O)C2CCCN2C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ZFNKPTNAKVGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N3O2/c1-12(2)11-22-8-5-13(6-9-22)10-21-15(24)14-4-3-7-23(14)16(25)17(18,19)20/h12-14H,3-11H2,1-2H3,(H,21,24).
What are the key properties of N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110291718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).