3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane

C29H33F6NO3 — CID 145011400

About 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane

3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane (PubChem CID 145011400) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane.

Molecular Properties

• Compound Name: 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane
• PubChem CID: 145011400
• Molecular Formula: C29H33F6NO3
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.24
• IUPAC Name: 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane
• SMILES: C1CC1.CC(Cc1ccc2c(c1)OC(C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CCC2)C(=O)O
• InChI: InChI=1S/C26H27F6NO3.C3H6/c1-15(24(34)35)9-16-5-6-17-3-2-4-22(36-23(17)10-16)19-13-33(14-19)12-18-11-20(25(27,28)29)7-8-21(18)26(30,31)32;1-2-3-1/h5-8,10-11,15,19,22H,2-4,9,12-14H2,1H3,(H,34,35);1-3H2
• InChIKey: QLYDEIQIUVDZQE-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane?

The IUPAC name of 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane (CID 145011400) is 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane.

What is the SMILES notation for 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane?

The canonical SMILES for 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane is C1CC1.CC(Cc1ccc2c(c1)OC(C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CCC2)C(=O)O.

What is the InChIKey of 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane?

The InChIKey is QLYDEIQIUVDZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO3.C3H6/c1-15(24(34)35)9-16-5-6-17-3-2-4-22(36-23(17)10-16)19-13-33(14-19)12-18-11-20(25(27,28)29)7-8-21(18)26(30,31)32;1-2-3-1/h5-8,10-11,15,19,22H,2-4,9,12-14H2,1H3,(H,34,35);1-3H2.

What are the key properties of 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane?

3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane has a molecular weight of 557.58 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane is sourced from PubChem (CID 145011400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).