(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid

C31H39F3N2O4 — CID 118109877

IUPAC(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3C[C@@H](F)C[C@@]3(C)C(=O)O)cc2)CC1
InChIInChI=1S/C31H39F3N2O4/c1-4-31(34,5-2)20-35-15-13-21(14-16-35)19-40-24-11-9-22(10-12-24)25-7-6-8-26(33)27(25)28(37)36-18-23(32)17-30(36,3)29(38)39/h6-12,21,23H,4-5,13-20H2,1-3H3,(H,38,39)/t23-,30-/m0/s1
InChIKeyKAFLJUMKNKESRC-JHOBJCJYSA-N
MW560.66 g/mol
LogP6.14
Rot. Bonds10

About (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118109877) has the molecular formula C31H39F3N2O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
PubChem CID118109877
Molecular FormulaC31H39F3N2O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3C[C@@H](F)C[C@@]3(C)C(=O)O)cc2)CC1
InChIInChI=1S/C31H39F3N2O4/c1-4-31(34,5-2)20-35-15-13-21(14-16-35)19-40-24-11-9-22(10-12-24)25-7-6-8-26(33)27(25)28(37)36-18-23(32)17-30(36,3)29(38)39/h6-12,21,23H,4-5,13-20H2,1-3H3,(H,38,39)/t23-,30-/m0/s1
InChIKeyKAFLJUMKNKESRC-JHOBJCJYSA-N
XLogP6.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid (CID 118109877) is (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid is CCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3C[C@@H](F)C[C@@]3(C)C(=O)O)cc2)CC1.
What is the InChIKey of (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KAFLJUMKNKESRC-JHOBJCJYSA-N. The full InChI is InChI=1S/C31H39F3N2O4/c1-4-31(34,5-2)20-35-15-13-21(14-16-35)19-40-24-11-9-22(10-12-24)25-7-6-8-26(33)27(25)28(37)36-18-23(32)17-30(36,3)29(38)39/h6-12,21,23H,4-5,13-20H2,1-3H3,(H,38,39)/t23-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).