1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid

C32H42FN3O4 — CID 129143153

IUPAC1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
SMILES[H]/N=C(/CC1(O)CN(Cc2cc(OCCC)c(-c3ccccc3F)c(C3CC3)c2)C1)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C32H42FN3O4/c1-3-15-40-27-17-22(16-25(23-9-10-23)29(27)24-7-5-6-8-26(24)33)19-35-20-32(39,21-35)18-28(34)36-13-11-31(4-2,12-14-36)30(37)38/h5-8,16-17,23,34,39H,3-4,9-15,18-21H2,1-2H3,(H,37,38)/b34-28-
InChIKeyKBJMDLNTUZFOCQ-BFYITVNDSA-N
MW551.70 g/mol
LogP5.65
Rot. Bonds11

About 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid

1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 129143153) has the molecular formula C32H42FN3O4 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID129143153
Molecular FormulaC32H42FN3O4
Molecular Weight551.70 g/mol
Exact Mass551.32
IUPAC Name1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
SMILES[H]/N=C(/CC1(O)CN(Cc2cc(OCCC)c(-c3ccccc3F)c(C3CC3)c2)C1)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C32H42FN3O4/c1-3-15-40-27-17-22(16-25(23-9-10-23)29(27)24-7-5-6-8-26(24)33)19-35-20-32(39,21-35)18-28(34)36-13-11-31(4-2,12-14-36)30(37)38/h5-8,16-17,23,34,39H,3-4,9-15,18-21H2,1-2H3,(H,37,38)/b34-28-
InChIKeyKBJMDLNTUZFOCQ-BFYITVNDSA-N
XLogP5.65
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-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

Related Compounds

1-[2-(2-fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152563
4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid
CID 123441154
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-[2-[(3-cyclopropyl-5-ethoxy-4-phenylphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897616
1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
CID 118897655
1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
4-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 63126703
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
3-ethyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63146290
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone
CID 90430970
4-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 80722619

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid (CID 129143153) is 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid is [H]/N=C(/CC1(O)CN(Cc2cc(OCCC)c(-c3ccccc3F)c(C3CC3)c2)C1)N1CCC(CC)(C(=O)O)CC1.
What is the InChIKey of 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is KBJMDLNTUZFOCQ-BFYITVNDSA-N. The full InChI is InChI=1S/C32H42FN3O4/c1-3-15-40-27-17-22(16-25(23-9-10-23)29(27)24-7-5-6-8-26(24)33)19-35-20-32(39,21-35)18-28(34)36-13-11-31(4-2,12-14-36)30(37)38/h5-8,16-17,23,34,39H,3-4,9-15,18-21H2,1-2H3,(H,37,38)/b34-28-.
What are the key properties of 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid?
1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 551.70 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 129143153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).