(2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol

C28H21F6N5O3 — CID 171776307

About (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol (PubChem CID 171776307) has the molecular formula C28H21F6N5O3 and a molecular weight of 589.50 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol
• PubChem CID: 171776307
• Molecular Formula: C28H21F6N5O3
• Molecular Weight: 589.50 g/mol
• Exact Mass: 589.15
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol
• SMILES: C[C@@H](c1cc(-c2ccc(OCc3ccc(F)c(C(F)(F)F)c3)cc2)no1)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H21F6N5O3/c1-16(27(40,14-39-15-35-37-38-39)21-8-5-19(29)11-24(21)31)26-12-25(36-42-26)18-3-6-20(7-4-18)41-13-17-2-9-23(30)22(10-17)28(32,33)34/h2-12,15-16,40H,13-14H2,1H3/t16-,27+/m0/s1
• InChIKey: FVAGJIQXZPPWKD-RKOGDMNLSA-N
• XLogP: 6.03
• TPSA: 99.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol (CID 171776307) is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol is C[C@@H](c1cc(-c2ccc(OCc3ccc(F)c(C(F)(F)F)c3)cc2)no1)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol?

The InChIKey is FVAGJIQXZPPWKD-RKOGDMNLSA-N. The full InChI is InChI=1S/C28H21F6N5O3/c1-16(27(40,14-39-15-35-37-38-39)21-8-5-19(29)11-24(21)31)26-12-25(36-42-26)18-3-6-20(7-4-18)41-13-17-2-9-23(30)22(10-17)28(32,33)34/h2-12,15-16,40H,13-14H2,1H3/t16-,27+/m0/s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol?

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol has a molecular weight of 589.50 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol is sourced from PubChem (CID 171776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).