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

C27H29F3N2O4 — CID 175359114

IUPAC3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H29F3N2O4/c1-17(2)25-22(24(31-36-25)21-8-3-4-9-23(21)27(28,29)30)15-32-12-10-18(11-13-32)16-35-20-7-5-6-19(14-20)26(33)34/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,33,34)
InChIKeyVVRYDNOYDKMZDA-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.47
Rot. Bonds8

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

3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 175359114) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID175359114
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C27H29F3N2O4/c1-17(2)25-22(24(31-36-25)21-8-3-4-9-23(21)27(28,29)30)15-32-12-10-18(11-13-32)16-35-20-7-5-6-19(14-20)26(33)34/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,33,34)
InChIKeyVVRYDNOYDKMZDA-UHFFFAOYSA-N
XLogP6.47
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (CID 175359114) is 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is CC(C)c1onc(-c2ccccc2C(F)(F)F)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is VVRYDNOYDKMZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-17(2)25-22(24(31-36-25)21-8-3-4-9-23(21)27(28,29)30)15-32-12-10-18(11-13-32)16-35-20-7-5-6-19(14-20)26(33)34/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,33,34).
What are the key properties of 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 175359114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).