2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid

C32H29ClF3N3O5 — CID 134401452

IUPAC2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1COc1ccc(C2(O)CCN(c3cc(C(=O)O)cc(C(F)(F)F)n3)CC2)c(Cl)c1
InChIInChI=1S/C32H29ClF3N3O5/c1-18-4-2-3-5-22(18)28-23(29(44-38-28)19-6-7-19)17-43-21-8-9-24(25(33)16-21)31(42)10-12-39(13-11-31)27-15-20(30(40)41)14-26(37-27)32(34,35)36/h2-5,8-9,14-16,19,42H,6-7,10-13,17H2,1H3,(H,40,41)
InChIKeyQMNCJOVXWUAWJZ-UHFFFAOYSA-N
MW628.05 g/mol
LogP7.36
Rot. Bonds8

About 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid

2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 134401452) has the molecular formula C32H29ClF3N3O5 and a molecular weight of 628.05 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID134401452
Molecular FormulaC32H29ClF3N3O5
Molecular Weight628.05 g/mol
Exact Mass627.17
IUPAC Name2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESCc1ccccc1-c1noc(C2CC2)c1COc1ccc(C2(O)CCN(c3cc(C(=O)O)cc(C(F)(F)F)n3)CC2)c(Cl)c1
InChIInChI=1S/C32H29ClF3N3O5/c1-18-4-2-3-5-22(18)28-23(29(44-38-28)19-6-7-19)17-43-21-8-9-24(25(33)16-21)31(42)10-12-39(13-11-31)27-15-20(30(40)41)14-26(37-27)32(34,35)36/h2-5,8-9,14-16,19,42H,6-7,10-13,17H2,1H3,(H,40,41)
InChIKeyQMNCJOVXWUAWJZ-UHFFFAOYSA-N
XLogP7.36
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.05
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664
3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol
CID 167074207
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile
CID 163513382
5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 121420293
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924
1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
CID 163745671
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 71205440
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-methylpyrrolidin-1-yl]pyridine-4-carboxamide
CID 163979416
6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-nitrosopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 149267055
2-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 130294462
bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid);bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid);bis(5-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-2-methylbenzoic acid)
CID 161363485
4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 118374984

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid (CID 134401452) is 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid is Cc1ccccc1-c1noc(C2CC2)c1COc1ccc(C2(O)CCN(c3cc(C(=O)O)cc(C(F)(F)F)n3)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is QMNCJOVXWUAWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N3O5/c1-18-4-2-3-5-22(18)28-23(29(44-38-28)19-6-7-19)17-43-21-8-9-24(25(33)16-21)31(42)10-12-39(13-11-31)27-15-20(30(40)41)14-26(37-27)32(34,35)36/h2-5,8-9,14-16,19,42H,6-7,10-13,17H2,1H3,(H,40,41).
What are the key properties of 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid?
2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 628.05 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]-6-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 134401452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).