4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C30H25F3N6O2 — CID 166557335

About 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 166557335) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 166557335
• Molecular Formula: C30H25F3N6O2
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C30H25F3N6O2/c1-39-16-36-38-28(39)22-10-17(14-34)8-9-21(22)19-4-2-5-20(13-19)29-37-25-12-18(15-35-24-6-3-7-26(24)40)11-23(27(25)41-29)30(31,32)33/h2,4-5,8-13,16,24,26,35,40H,3,6-7,15H2,1H3/t24-,26+/m1/s1
• InChIKey: IGFWMXJNDRWAGD-RSXGOPAZSA-N
• XLogP: 5.85
• TPSA: 112.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 166557335) is 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is IGFWMXJNDRWAGD-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-39-16-36-38-28(39)22-10-17(14-34)8-9-21(22)19-4-2-5-20(13-19)29-37-25-12-18(15-35-24-6-3-7-26(24)40)11-23(27(25)41-29)30(31,32)33/h2,4-5,8-13,16,24,26,35,40H,3,6-7,15H2,1H3/t24-,26+/m1/s1.

What are the key properties of 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 558.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 166557335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).