(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

C25H25F3N2O6S — CID 58065499

IUPAC(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C(F)(F)F)O3)[nH]2)c1
InChIInChI=1S/C25H25F3N2O6S/c1-15(14-33-2)34-18-10-16(11-19(12-18)35-17-4-6-20(7-5-17)37(3,31)32)21-8-9-22(30-21)24-29-13-23(36-24)25(26,27)28/h4-12,15,23,30H,13-14H2,1-3H3/t15-,23+/m0/s1
InChIKeyAOLWWRQKBNXMPL-NPMXOYFQSA-N
MW538.54 g/mol
LogP5.00
Rot. Bonds9

About (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole

(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 58065499) has the molecular formula C25H25F3N2O6S and a molecular weight of 538.54 g/mol. Its IUPAC name is (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID58065499
Molecular FormulaC25H25F3N2O6S
Molecular Weight538.54 g/mol
Exact Mass538.14
IUPAC Name(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C(F)(F)F)O3)[nH]2)c1
InChIInChI=1S/C25H25F3N2O6S/c1-15(14-33-2)34-18-10-16(11-19(12-18)35-17-4-6-20(7-5-17)37(3,31)32)21-8-9-22(30-21)24-29-13-23(36-24)25(26,27)28/h4-12,15,23,30H,13-14H2,1-3H3/t15-,23+/m0/s1
InChIKeyAOLWWRQKBNXMPL-NPMXOYFQSA-N
XLogP5.00
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole (CID 58065499) is (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](C(F)(F)F)O3)[nH]2)c1.
What is the InChIKey of (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is AOLWWRQKBNXMPL-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H25F3N2O6S/c1-15(14-33-2)34-18-10-16(11-19(12-18)35-17-4-6-20(7-5-17)37(3,31)32)21-8-9-22(30-21)24-29-13-23(36-24)25(26,27)28/h4-12,15,23,30H,13-14H2,1-3H3/t15-,23+/m0/s1.
What are the key properties of (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole?
(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 538.54 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).