3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid

C19H22ClN3O4 — CID 136552279

IUPAC3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid
SMILESCOC1(c2nc(C3CC3)no2)CCN(Cc2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-26-19(18-21-16(22-27-18)12-5-6-12)7-9-23(10-8-19)11-14-13(17(24)25)3-2-4-15(14)20/h2-4,12H,5-11H2,1H3,(H,24,25)
InChIKeyNGIGKKHKSAQAPA-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.44
Rot. Bonds6

About 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid

3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid (PubChem CID 136552279) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid
PubChem CID136552279
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid
SMILESCOC1(c2nc(C3CC3)no2)CCN(Cc2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-26-19(18-21-16(22-27-18)12-5-6-12)7-9-23(10-8-19)11-14-13(17(24)25)3-2-4-15(14)20/h2-4,12H,5-11H2,1H3,(H,24,25)
InChIKeyNGIGKKHKSAQAPA-UHFFFAOYSA-N
XLogP3.44
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

(5-chloro-2-pyridinyl)-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methanone
CID 128973660
3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 128973547
3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 138021497
[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 128973649
5-[1-(imidazo[1,2-a]pyridin-5-ylmethyl)-4-methoxypiperidin-4-yl]-3-(oxan-4-yl)-1,2,4-oxadiazole
CID 167790282
N-(2-fluorophenyl)-2-[4-methoxy-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 128973592
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
CID 71783612
[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 128973645
5-(1-ethylsulfonyl-4-methoxypiperidin-4-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
CID 132972034
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
5-[1-(5-chloropyrimidin-2-yl)-4-methoxypiperidin-4-yl]-3-(oxan-4-yl)-1,2,4-oxadiazole
CID 128973617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid (CID 136552279) is 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid is COC1(c2nc(C3CC3)no2)CCN(Cc2c(Cl)cccc2C(=O)O)CC1.
What is the InChIKey of 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid?
The InChIKey is NGIGKKHKSAQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-26-19(18-21-16(22-27-18)12-5-6-12)7-9-23(10-8-19)11-14-13(17(24)25)3-2-4-15(14)20/h2-4,12H,5-11H2,1H3,(H,24,25).
What are the key properties of 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid?
3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid has a molecular weight of 391.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136552279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).