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

C27H27F3N2O4 — CID 175359122

IUPAC4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C27H27F3N2O4/c28-27(29,30)23-4-2-1-3-21(23)24-22(25(36-31-24)18-5-6-18)15-32-13-11-17(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h1-4,7-10,17-18H,5-6,11-16H2,(H,33,34)
InChIKeyHSHUYFTXJVTRCH-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.23
Rot. Bonds8

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

4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 175359122) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID175359122
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C27H27F3N2O4/c28-27(29,30)23-4-2-1-3-21(23)24-22(25(36-31-24)18-5-6-18)15-32-13-11-17(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h1-4,7-10,17-18H,5-6,11-16H2,(H,33,34)
InChIKeyHSHUYFTXJVTRCH-UHFFFAOYSA-N
XLogP6.23
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (CID 175359122) is 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CCN(Cc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)CC2)cc1.
What is the InChIKey of 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is HSHUYFTXJVTRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c28-27(29,30)23-4-2-1-3-21(23)24-22(25(36-31-24)18-5-6-18)15-32-13-11-17(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h1-4,7-10,17-18H,5-6,11-16H2,(H,33,34).
What are the key properties of 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 500.52 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 175359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).