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

C31H23F6N3O4 — CID 130237529

IUPAC4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOC(c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H23F6N3O4/c1-16-9-18(29(41)42)3-5-23(16)20-12-25(28(43-2)39-15-20)24-6-4-21(30(32,33)34)10-19(24)11-22-14-26(44-40-22)17-7-8-38-27(13-17)31(35,36)37/h3-10,12-13,15,26H,11,14H2,1-2H3,(H,41,42)
InChIKeyJOTAVSNYYQDPSO-UHFFFAOYSA-N
MW615.53 g/mol
LogP7.92
Rot. Bonds7

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

4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 130237529) has the molecular formula C31H23F6N3O4 and a molecular weight of 615.53 g/mol. Its IUPAC name is 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid
PubChem CID130237529
Molecular FormulaC31H23F6N3O4
Molecular Weight615.53 g/mol
Exact Mass615.16
IUPAC Name4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOC(c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H23F6N3O4/c1-16-9-18(29(41)42)3-5-23(16)20-12-25(28(43-2)39-15-20)24-6-4-21(30(32,33)34)10-19(24)11-22-14-26(44-40-22)17-7-8-38-27(13-17)31(35,36)37/h3-10,12-13,15,26H,11,14H2,1-2H3,(H,41,42)
InChIKeyJOTAVSNYYQDPSO-UHFFFAOYSA-N
XLogP7.92
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid (CID 130237529) is 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CC1=NOC(c2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is JOTAVSNYYQDPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N3O4/c1-16-9-18(29(41)42)3-5-23(16)20-12-25(28(43-2)39-15-20)24-6-4-21(30(32,33)34)10-19(24)11-22-14-26(44-40-22)17-7-8-38-27(13-17)31(35,36)37/h3-10,12-13,15,26H,11,14H2,1-2H3,(H,41,42).
What are the key properties of 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid?
4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 615.53 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 130237529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).