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

C33H30F4N6O — CID 166556903

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

1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile (PubChem CID 166556903) has the molecular formula C33H30F4N6O and a molecular weight of 602.64 g/mol. Its IUPAC name is 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile
• PubChem CID: 166556903
• Molecular Formula: C33H30F4N6O
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.24
• IUPAC Name: 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile
• SMILES: CCN(Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1)CC1(C#N)CCCC1
• InChI: InChI=1S/C33H30F4N6O/c1-3-43(19-32(18-38)11-4-5-12-32)17-21-13-27(33(35,36)37)29-28(14-21)40-31(44-29)23-8-6-7-22(15-23)25-10-9-24(34)16-26(25)30-41-39-20-42(30)2/h6-10,13-16,20H,3-5,11-12,17,19H2,1-2H3
• InChIKey: YGPCRNDZSVTBJC-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 83.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile (CID 166556903) is 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile.

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

The canonical SMILES for 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile is CCN(Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1)CC1(C#N)CCCC1.

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

The InChIKey is YGPCRNDZSVTBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O/c1-3-43(19-32(18-38)11-4-5-12-32)17-21-13-27(33(35,36)37)29-28(14-21)40-31(44-29)23-8-6-7-22(15-23)25-10-9-24(34)16-26(25)30-41-39-20-42(30)2/h6-10,13-16,20H,3-5,11-12,17,19H2,1-2H3.

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

1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile has a molecular weight of 602.64 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[ethyl-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 166556903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).