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

C30H29F4N3O5 — CID 162662073

IUPAC6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C30H29F4N3O5/c1-36-15-22(28(38)39)20-9-8-19(14-24(20)36)37-12-10-29(31,11-13-37)17-40-16-23-26(35-42-27(23)18-6-7-18)21-4-2-3-5-25(21)41-30(32,33)34/h2-5,8-9,14-15,18H,6-7,10-13,16-17H2,1H3,(H,38,39)
InChIKeyBXJCWTWQCXGJIQ-UHFFFAOYSA-N
MW587.57 g/mol
LogP6.83
Rot. Bonds9

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

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 162662073) has the molecular formula C30H29F4N3O5 and a molecular weight of 587.57 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
PubChem CID162662073
Molecular FormulaC30H29F4N3O5
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C30H29F4N3O5/c1-36-15-22(28(38)39)20-9-8-19(14-24(20)36)37-12-10-29(31,11-13-37)17-40-16-23-26(35-42-27(23)18-6-7-18)21-4-2-3-5-25(21)41-30(32,33)34/h2-5,8-9,14-15,18H,6-7,10-13,16-17H2,1H3,(H,38,39)
InChIKeyBXJCWTWQCXGJIQ-UHFFFAOYSA-N
XLogP6.83
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (CID 162662073) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-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]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-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]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?
The InChIKey is BXJCWTWQCXGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O5/c1-36-15-22(28(38)39)20-9-8-19(14-24(20)36)37-12-10-29(31,11-13-37)17-40-16-23-26(35-42-27(23)18-6-7-18)21-4-2-3-5-25(21)41-30(32,33)34/h2-5,8-9,14-15,18H,6-7,10-13,16-17H2,1H3,(H,38,39).
What are the key properties of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 587.57 g/mol, XLogP of 6.83, 9 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]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 162662073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).