(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C31H32ClN3O5 — CID 175876769

IUPAC(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nnc(CO)o2)c1C
InChIInChI=1S/C31H32ClN3O5/c1-19-22(7-5-8-23(19)24-9-6-10-25(20(24)2)30-34-33-29(17-36)40-30)18-39-28-13-12-21(15-26(28)32)16-35-14-4-3-11-27(35)31(37)38/h5-10,12-13,15,27,36H,3-4,11,14,16-18H2,1-2H3,(H,37,38)/t27-/m0/s1
InChIKeyFMUYQKPFTCMEIV-MHZLTWQESA-N
MW562.07 g/mol
LogP6.18
Rot. Bonds9

About (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175876769) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID175876769
Molecular FormulaC31H32ClN3O5
Molecular Weight562.07 g/mol
Exact Mass561.20
IUPAC Name(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nnc(CO)o2)c1C
InChIInChI=1S/C31H32ClN3O5/c1-19-22(7-5-8-23(19)24-9-6-10-25(20(24)2)30-34-33-29(17-36)40-30)18-39-28-13-12-21(15-26(28)32)16-35-14-4-3-11-27(35)31(37)38/h5-10,12-13,15,27,36H,3-4,11,14,16-18H2,1-2H3,(H,37,38)/t27-/m0/s1
InChIKeyFMUYQKPFTCMEIV-MHZLTWQESA-N
XLogP6.18
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-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

Related Compounds

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876739
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
(2S)-1-[[3-hydroxy-4-[[3-[3-[[2-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 134313127
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 121460090
(2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid
CID 167074026
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129019952
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
CID 144804078
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020133
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020977
1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 118435149

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175876769) is (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nnc(CO)o2)c1C.
What is the InChIKey of (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FMUYQKPFTCMEIV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-19-22(7-5-8-23(19)24-9-6-10-25(20(24)2)30-34-33-29(17-36)40-30)18-39-28-13-12-21(15-26(28)32)16-35-14-4-3-11-27(35)31(37)38/h5-10,12-13,15,27,36H,3-4,11,14,16-18H2,1-2H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 562.07 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175876769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).