N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide

C13H23F3N2O3 — CID 123366412

IUPACN-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide
SMILESCCC(=O)NCC1CN(CCCC(F)(F)F)C(CO)C1O
InChIInChI=1S/C13H23F3N2O3/c1-2-11(20)17-6-9-7-18(10(8-19)12(9)21)5-3-4-13(14,15)16/h9-10,12,19,21H,2-8H2,1H3,(H,17,20)
InChIKeyKOXHNPHGAFLCHQ-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.51
Rot. Bonds7

About N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide

N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide (PubChem CID 123366412) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide
PubChem CID123366412
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC NameN-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide
SMILESCCC(=O)NCC1CN(CCCC(F)(F)F)C(CO)C1O
InChIInChI=1S/C13H23F3N2O3/c1-2-11(20)17-6-9-7-18(10(8-19)12(9)21)5-3-4-13(14,15)16/h9-10,12,19,21H,2-8H2,1H3,(H,17,20)
InChIKeyKOXHNPHGAFLCHQ-UHFFFAOYSA-N
XLogP0.51
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide (CID 123366412) is N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide is CCC(=O)NCC1CN(CCCC(F)(F)F)C(CO)C1O.
What is the InChIKey of N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is KOXHNPHGAFLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-2-11(20)17-6-9-7-18(10(8-19)12(9)21)5-3-4-13(14,15)16/h9-10,12,19,21H,2-8H2,1H3,(H,17,20).
What are the key properties of N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide?
N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 312.33 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 123366412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).