6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid

C29H28F3N3O5 — CID 25204967

IUPAC6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C29H28F3N3O5/c1-34-15-22(28(36)37)20-9-8-18(14-24(20)34)35-12-10-19(11-13-35)38-16-23-26(33-40-27(23)17-6-7-17)21-4-2-3-5-25(21)39-29(30,31)32/h2-5,8-9,14-15,17,19H,6-7,10-13,16H2,1H3,(H,36,37)
InChIKeyGWXYJEDUVAMRFV-UHFFFAOYSA-N
MW555.55 g/mol
LogP6.49
Rot. Bonds8

About 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 25204967) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
PubChem CID25204967
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C29H28F3N3O5/c1-34-15-22(28(36)37)20-9-8-18(14-24(20)34)35-12-10-19(11-13-35)38-16-23-26(33-40-27(23)17-6-7-17)21-4-2-3-5-25(21)39-29(30,31)32/h2-5,8-9,14-15,17,19H,6-7,10-13,16H2,1H3,(H,36,37)
InChIKeyGWXYJEDUVAMRFV-UHFFFAOYSA-N
XLogP6.49
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclohexyl]-1-methylindole-3-carboxylic acid
CID 25204014
ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
CID 169227527
5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
CID 130294457
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566531
4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
CID 25204835
5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid
CID 123506402
methyl 6-[6-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1-methylindole-3-carboxylate
CID 162620569
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
CID 57405592
2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
CID 134480224
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid (CID 25204967) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid?
The InChIKey is GWXYJEDUVAMRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-34-15-22(28(36)37)20-9-8-18(14-24(20)34)35-12-10-19(11-13-35)38-16-23-26(33-40-27(23)17-6-7-17)21-4-2-3-5-25(21)39-29(30,31)32/h2-5,8-9,14-15,17,19H,6-7,10-13,16H2,1H3,(H,36,37).
What are the key properties of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 555.55 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 25204967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).