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

C29H22F6N4O5S — CID 90446978

IUPAC[4-[3-[5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1
InChIInChI=1S/C29H22F6N4O5S/c1-14-37-24(29(33,34)35)12-39(14)22-7-6-16(17-10-21(30)20(13-40)23(11-17)45(3,41)42)9-19(22)25-26(43-15(2)38-25)18-5-4-8-36-27(18)44-28(31)32/h4-12,28,40H,13H2,1-3H3
InChIKeyDJDVZCRCYIJTIQ-UHFFFAOYSA-N
MW652.57 g/mol
LogP6.53
Rot. Bonds8

About [4-[3-[5-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-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 90446978) has the molecular formula C29H22F6N4O5S and a molecular weight of 652.57 g/mol. Its IUPAC name is [4-[3-[5-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID90446978
Molecular FormulaC29H22F6N4O5S
Molecular Weight652.57 g/mol
Exact Mass652.12
IUPAC Name[4-[3-[5-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1
InChIInChI=1S/C29H22F6N4O5S/c1-14-37-24(29(33,34)35)12-39(14)22-7-6-16(17-10-21(30)20(13-40)23(11-17)45(3,41)42)9-19(22)25-26(43-15(2)38-25)18-5-4-8-36-27(18)44-28(31)32/h4-12,28,40H,13H2,1-3H3
InChIKeyDJDVZCRCYIJTIQ-UHFFFAOYSA-N
XLogP6.53
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[3-[5-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 90446978) is [4-[3-[5-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-3-pyridinyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2cccnc2OC(F)F)o1.
What is the InChIKey of [4-[3-[5-[2-(difluoromethoxy)-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 DJDVZCRCYIJTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O5S/c1-14-37-24(29(33,34)35)12-39(14)22-7-6-16(17-10-21(30)20(13-40)23(11-17)45(3,41)42)9-19(22)25-26(43-15(2)38-25)18-5-4-8-36-27(18)44-28(31)32/h4-12,28,40H,13H2,1-3H3.
What are the key properties of [4-[3-[5-[2-(difluoromethoxy)-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-[2-(difluoromethoxy)-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 652.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-[2-(difluoromethoxy)-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 90446978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).