(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid

C26H25F3N2O4 — CID 70681805

IUPAC(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21
InChIInChI=1S/C26H25F3N2O4/c1-15(2)34-23(25(32)33)13-17-4-9-22-19(12-17)10-11-31(22)14-21-16(3)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-12,15,23H,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1
InChIKeyPABWXIBCXIQVPC-HSZRJFAPSA-N
MW486.49 g/mol
LogP6.09
Rot. Bonds8

About (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid

(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid (PubChem CID 70681805) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid
PubChem CID70681805
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21
InChIInChI=1S/C26H25F3N2O4/c1-15(2)34-23(25(32)33)13-17-4-9-22-19(12-17)10-11-31(22)14-21-16(3)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-12,15,23H,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1
InChIKeyPABWXIBCXIQVPC-HSZRJFAPSA-N
XLogP6.09
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 9549225
PD-0333941
CID 10134976
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428
3-(1-((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 9980586
2-methoxy-3-(1-((5-methyl-2-phenyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10023279
2-ethoxy-3-(1-((2-(2-isopropoxyphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10027350
2-ethoxy-3-(1-((5-methyl-2-o-tolyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10070650
3-(1-((2-(4-tert-butylphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 10072967
2-ethoxy-3-(2-methyl-1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid
CID 10096907

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid (CID 70681805) is (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21.
What is the InChIKey of (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid?
The InChIKey is PABWXIBCXIQVPC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-15(2)34-23(25(32)33)13-17-4-9-22-19(12-17)10-11-31(22)14-21-16(3)35-24(30-21)18-5-7-20(8-6-18)26(27,28)29/h4-12,15,23H,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1.
What are the key properties of (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid?
(2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 70681805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).