2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole

C28H17F4N3O2 — CID 177245030

IUPAC2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCOc1cc(F)c(-c2ccc3cn[nH]c3c2)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C28H17F4N3O2/c1-36-26-13-22(29)20(16-5-6-18-14-33-35-23(18)10-16)12-21(26)15-3-2-4-17(9-15)27-34-24-11-19(28(30,31)32)7-8-25(24)37-27/h2-14H,1H3,(H,33,35)
InChIKeyGFYRNPPOXADZKE-UHFFFAOYSA-N
MW503.46 g/mol
LogP7.87
Rot. Bonds4

About 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 177245030) has the molecular formula C28H17F4N3O2 and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID177245030
Molecular FormulaC28H17F4N3O2
Molecular Weight503.46 g/mol
Exact Mass503.13
IUPAC Name2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCOc1cc(F)c(-c2ccc3cn[nH]c3c2)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C28H17F4N3O2/c1-36-26-13-22(29)20(16-5-6-18-14-33-35-23(18)10-16)12-21(26)15-3-2-4-17(9-15)27-34-24-11-19(28(30,31)32)7-8-25(24)37-27/h2-14H,1H3,(H,33,35)
InChIKeyGFYRNPPOXADZKE-UHFFFAOYSA-N
XLogP7.87
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 71461549
N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 26405398
2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42515336
2-(1-Benzyl-3-(4-(trifluoromethyl)phenyl)-1h-pyrazol-4-yl)benzo[d]oxazole
CID 175684558
2-(1-Benzyl-3-(4-(trifluoromethyl)phenyl)-1h-pyrazol-4-yl)-5-methylbenzo[d]oxazole
CID 175684562
5,7-ditert-butyl-2-(1H-pyrazol-3-yl)-1,3-benzoxazole
CID 16727575
2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole
CID 3599038
2-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole
CID 4644144
5-[3-(1H-pyrazol-3-yl)phenyl]-2-(3-pyridinyl)-1,3-benzoxazole
CID 29209243
2-cyclopropyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1,3-benzoxazole
CID 31160570
N-[(2,5-Difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-YL)methyl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46100636
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1H-pyrazol-4-yl)propanamide
CID 50969207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 177245030) is 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole is COc1cc(F)c(-c2ccc3cn[nH]c3c2)cc1-c1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1.
What is the InChIKey of 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is GFYRNPPOXADZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4N3O2/c1-36-26-13-22(29)20(16-5-6-18-14-33-35-23(18)10-16)12-21(26)15-3-2-4-17(9-15)27-34-24-11-19(28(30,31)32)7-8-25(24)37-27/h2-14H,1H3,(H,33,35).
What are the key properties of 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 503.46 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-5-(1H-indazol-6-yl)-2-methoxyphenyl]phenyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 177245030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).