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

C31H31F4N3O5 — CID 162651386

IUPAC6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C31H31F4N3O5/c1-2-37-16-23(29(39)40)21-10-9-20(15-25(21)37)38-13-11-30(32,12-14-38)18-41-17-24-27(36-43-28(24)19-7-8-19)22-5-3-4-6-26(22)42-31(33,34)35/h3-6,9-10,15-16,19H,2,7-8,11-14,17-18H2,1H3,(H,39,40)
InChIKeyQKDNZMUZQVJEEZ-UHFFFAOYSA-N
MW601.60 g/mol
LogP7.32
Rot. Bonds10

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

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-3-carboxylic acid (PubChem CID 162651386) has the molecular formula C31H31F4N3O5 and a molecular weight of 601.60 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-ethylindole-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-ethylindole-3-carboxylic acid
PubChem CID162651386
Molecular FormulaC31H31F4N3O5
Molecular Weight601.60 g/mol
Exact Mass601.22
IUPAC Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIInChI=1S/C31H31F4N3O5/c1-2-37-16-23(29(39)40)21-10-9-20(15-25(21)37)38-13-11-30(32,12-14-38)18-41-17-24-27(36-43-28(24)19-7-8-19)22-5-3-4-6-26(22)42-31(33,34)35/h3-6,9-10,15-16,19H,2,7-8,11-14,17-18H2,1H3,(H,39,40)
InChIKeyQKDNZMUZQVJEEZ-UHFFFAOYSA-N
XLogP7.32
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-ethylindole-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-ethylindole-3-carboxylic acid (CID 162651386) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-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-ethylindole-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-ethylindole-3-carboxylic acid is CCn1cc(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-ethylindole-3-carboxylic acid?
The InChIKey is QKDNZMUZQVJEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O5/c1-2-37-16-23(29(39)40)21-10-9-20(15-25(21)37)38-13-11-30(32,12-14-38)18-41-17-24-27(36-43-28(24)19-7-8-19)22-5-3-4-6-26(22)42-31(33,34)35/h3-6,9-10,15-16,19H,2,7-8,11-14,17-18H2,1H3,(H,39,40).
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-ethylindole-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-3-carboxylic acid has a molecular weight of 601.60 g/mol, XLogP of 7.32, 10 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-ethylindole-3-carboxylic acid is sourced from PubChem (CID 162651386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).