3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid

C26H26Cl2N2O4 — CID 175359120

IUPAC3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIInChI=1S/C26H26Cl2N2O4/c27-21-5-2-6-22(28)23(21)24-20(25(34-29-24)17-7-8-17)14-30-11-9-16(10-12-30)15-33-19-4-1-3-18(13-19)26(31)32/h1-6,13,16-17H,7-12,14-15H2,(H,31,32)
InChIKeyJZUFETJZMPUZDW-UHFFFAOYSA-N
MW501.41 g/mol
LogP6.51
Rot. Bonds8

About 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 175359120) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID175359120
Molecular FormulaC26H26Cl2N2O4
Molecular Weight501.41 g/mol
Exact Mass500.13
IUPAC Name3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIInChI=1S/C26H26Cl2N2O4/c27-21-5-2-6-22(28)23(21)24-20(25(34-29-24)17-7-8-17)14-30-11-9-16(10-12-30)15-33-19-4-1-3-18(13-19)26(31)32/h1-6,13,16-17H,7-12,14-15H2,(H,31,32)
InChIKeyJZUFETJZMPUZDW-UHFFFAOYSA-N
XLogP6.51
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid with MolForge

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Related Compounds

3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 139461465
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134416606
6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid
CID 165146941
2-[(2R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 169422740
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
CID 66927383
3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 146531367
4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate
CID 160689939
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493
3-[(1R,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 159667479

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (CID 175359120) is 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1.
What is the InChIKey of 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is JZUFETJZMPUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c27-21-5-2-6-22(28)23(21)24-20(25(34-29-24)17-7-8-17)14-30-11-9-16(10-12-30)15-33-19-4-1-3-18(13-19)26(31)32/h1-6,13,16-17H,7-12,14-15H2,(H,31,32).
What are the key properties of 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 501.41 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 175359120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).