N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C17H26F3N3O3 — CID 110349105

IUPACN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)C(=O)N1CCCCC1
InChIInChI=1S/C17H26F3N3O3/c1-11(2)13(15(25)22-8-4-3-5-9-22)21-14(24)12-7-6-10-23(12)16(26)17(18,19)20/h11-13H,3-10H2,1-2H3,(H,21,24)/t12?,13-/m0/s1
InChIKeyUSXJNMQCHHOXOR-ABLWVSNPSA-N
MW377.41 g/mol
LogP1.69
Rot. Bonds4

About N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110349105) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110349105
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)C(=O)N1CCCCC1
InChIInChI=1S/C17H26F3N3O3/c1-11(2)13(15(25)22-8-4-3-5-9-22)21-14(24)12-7-6-10-23(12)16(26)17(18,19)20/h11-13H,3-10H2,1-2H3,(H,21,24)/t12?,13-/m0/s1
InChIKeyUSXJNMQCHHOXOR-ABLWVSNPSA-N
XLogP1.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110349105) is N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)C1CCCN1C(=O)C(F)(F)F)C(=O)N1CCCCC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is USXJNMQCHHOXOR-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-11(2)13(15(25)22-8-4-3-5-9-22)21-14(24)12-7-6-10-23(12)16(26)17(18,19)20/h11-13H,3-10H2,1-2H3,(H,21,24)/t12?,13-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).