4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C32H25F6N3O5 — CID 118700980

IUPAC4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C32H25F6N3O5/c1-16-8-17(30(42)43)4-5-23(16)19-11-25(29(45-3)39-15-19)24-6-7-28(44-2)40-26(24)13-22-14-27(46-41-22)18-9-20(31(33,34)35)12-21(10-18)32(36,37)38/h4-12,15,27H,13-14H2,1-3H3,(H,42,43)/t27-/m0/s1
InChIKeyJSWIBADKCWAVNA-MHZLTWQESA-N
MW645.56 g/mol
LogP7.93
Rot. Bonds8

About 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 118700980) has the molecular formula C32H25F6N3O5 and a molecular weight of 645.56 g/mol. Its IUPAC name is 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID118700980
Molecular FormulaC32H25F6N3O5
Molecular Weight645.56 g/mol
Exact Mass645.17
IUPAC Name4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C32H25F6N3O5/c1-16-8-17(30(42)43)4-5-23(16)19-11-25(29(45-3)39-15-19)24-6-7-28(44-2)40-26(24)13-22-14-27(46-41-22)18-9-20(31(33,34)35)12-21(10-18)32(36,37)38/h4-12,15,27H,13-14H2,1-3H3,(H,42,43)/t27-/m0/s1
InChIKeyJSWIBADKCWAVNA-MHZLTWQESA-N
XLogP7.93
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 118700980) is 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)cnc2OC)c(CC2=NO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is JSWIBADKCWAVNA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H25F6N3O5/c1-16-8-17(30(42)43)4-5-23(16)19-11-25(29(45-3)39-15-19)24-6-7-28(44-2)40-26(24)13-22-14-27(46-41-22)18-9-20(31(33,34)35)12-21(10-18)32(36,37)38/h4-12,15,27H,13-14H2,1-3H3,(H,42,43)/t27-/m0/s1.
What are the key properties of 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 645.56 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 118700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).