(3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile

C29H22F4N6O — CID 166556258

About (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile

(3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile (PubChem CID 166556258) has the molecular formula C29H22F4N6O and a molecular weight of 546.53 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile
• PubChem CID: 166556258
• Molecular Formula: C29H22F4N6O
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C#N)C4)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C29H22F4N6O/c1-38-16-35-37-27(38)23-12-21(30)5-6-22(23)19-3-2-4-20(11-19)28-36-25-10-18(15-39-8-7-17(13-34)14-39)9-24(26(25)40-28)29(31,32)33/h2-6,9-12,16-17H,7-8,14-15H2,1H3/t17-/m0/s1
• InChIKey: ZDTUGNJJNNMFMJ-KRWDZBQOSA-N
• XLogP: 6.46
• TPSA: 83.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile?

The IUPAC name of (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile (CID 166556258) is (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C#N)C4)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile?

The InChIKey is ZDTUGNJJNNMFMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22F4N6O/c1-38-16-35-37-27(38)23-12-21(30)5-6-22(23)19-3-2-4-20(11-19)28-36-25-10-18(15-39-8-7-17(13-34)14-39)9-24(26(25)40-28)29(31,32)33/h2-6,9-12,16-17H,7-8,14-15H2,1H3/t17-/m0/s1.

What are the key properties of (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile?

(3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile has a molecular weight of 546.53 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 166556258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).