3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid

C29H29F6NO6 — CID 59659200

IUPAC3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](OCC(OCc2ccc(C(F)(F)F)cc2)C(=O)O)C1
InChIInChI=1S/C29H29F6NO6/c1-17-24(36-26(42-17)19-4-2-5-21(12-19)29(33,34)35)15-39-22-6-3-7-23(13-22)40-16-25(27(37)38)41-14-18-8-10-20(11-9-18)28(30,31)32/h2,4-5,8-12,22-23,25H,3,6-7,13-16H2,1H3,(H,37,38)/t22-,23+,25?/m0/s1
InChIKeyABCQNYILLLXKLF-YGHPRADISA-N
MW601.54 g/mol
LogP7.20
Rot. Bonds11

About 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid

3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (PubChem CID 59659200) has the molecular formula C29H29F6NO6 and a molecular weight of 601.54 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
PubChem CID59659200
Molecular FormulaC29H29F6NO6
Molecular Weight601.54 g/mol
Exact Mass601.19
IUPAC Name3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](OCC(OCc2ccc(C(F)(F)F)cc2)C(=O)O)C1
InChIInChI=1S/C29H29F6NO6/c1-17-24(36-26(42-17)19-4-2-5-21(12-19)29(33,34)35)15-39-22-6-3-7-23(13-22)40-16-25(27(37)38)41-14-18-8-10-20(11-9-18)28(30,31)32/h2,4-5,8-12,22-23,25H,3,6-7,13-16H2,1H3,(H,37,38)/t22-,23+,25?/m0/s1
InChIKeyABCQNYILLLXKLF-YGHPRADISA-N
XLogP7.20
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (CID 59659200) is 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.
What is the SMILES notation for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The canonical SMILES for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CO[C@H]1CCC[C@@H](OCC(OCc2ccc(C(F)(F)F)cc2)C(=O)O)C1.
What is the InChIKey of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The InChIKey is ABCQNYILLLXKLF-YGHPRADISA-N. The full InChI is InChI=1S/C29H29F6NO6/c1-17-24(36-26(42-17)19-4-2-5-21(12-19)29(33,34)35)15-39-22-6-3-7-23(13-22)40-16-25(27(37)38)41-14-18-8-10-20(11-9-18)28(30,31)32/h2,4-5,8-12,22-23,25H,3,6-7,13-16H2,1H3,(H,37,38)/t22-,23+,25?/m0/s1.
What are the key properties of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid has a molecular weight of 601.54 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59659200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).