[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C30H25F5N4O5S — CID 90447024

IUPAC[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCCOc1ncc(-c2oc(C)nc2-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F
InChIInChI=1S/C30H25F5N4O5S/c1-5-43-29-23(32)10-19(12-36-29)28-27(38-16(3)44-28)20-8-17(18-9-22(31)21(14-40)25(11-18)45(4,41)42)6-7-24(20)39-13-26(30(33,34)35)37-15(39)2/h6-13,40H,5,14H2,1-4H3
InChIKeyXXZDEUPQTYZIFE-UHFFFAOYSA-N
MW648.61 g/mol
LogP6.46
Rot. Bonds8

About [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 90447024) has the molecular formula C30H25F5N4O5S and a molecular weight of 648.61 g/mol. Its IUPAC name is [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90447024
Molecular FormulaC30H25F5N4O5S
Molecular Weight648.61 g/mol
Exact Mass648.15
IUPAC Name[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCCOc1ncc(-c2oc(C)nc2-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F
InChIInChI=1S/C30H25F5N4O5S/c1-5-43-29-23(32)10-19(12-36-29)28-27(38-16(3)44-28)20-8-17(18-9-22(31)21(14-40)25(11-18)45(4,41)42)6-7-24(20)39-13-26(30(33,34)35)37-15(39)2/h6-13,40H,5,14H2,1-4H3
InChIKeyXXZDEUPQTYZIFE-UHFFFAOYSA-N
XLogP6.46
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90447024) is [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is CCOc1ncc(-c2oc(C)nc2-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)cc1F.
What is the InChIKey of [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is XXZDEUPQTYZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N4O5S/c1-5-43-29-23(32)10-19(12-36-29)28-27(38-16(3)44-28)20-8-17(18-9-22(31)21(14-40)25(11-18)45(4,41)42)6-7-24(20)39-13-26(30(33,34)35)37-15(39)2/h6-13,40H,5,14H2,1-4H3.
What are the key properties of [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 648.61 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-(6-ethoxy-5-fluoro-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 90447024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).