trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid

C26H22F2N2O4 — CID 142968898

About trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 142968898) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 142968898
• Molecular Formula: C26H22F2N2O4
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.15
• IUPAC Name: trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCC[C@H]1C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4o3)c(F)c2)cc1
• InChI: InChI=1S/C26H22F2N2O4/c27-17-9-11-22-23(13-17)34-26(30-22)29-21-10-8-16(12-20(21)28)14-4-6-15(7-5-14)24(31)18-2-1-3-19(18)25(32)33/h4-13,18-19,24,31H,1-3H2,(H,29,30)(H,32,33)/t18-,19-,24?/m1/s1
• InChIKey: VZEDLPVOOKDDRS-AHTUAUCYSA-N
• XLogP: 6.05
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid (CID 142968898) is trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4o3)c(F)c2)cc1.

What is the InChIKey of trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid?

The InChIKey is VZEDLPVOOKDDRS-AHTUAUCYSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c27-17-9-11-22-23(13-17)34-26(30-22)29-21-10-8-16(12-20(21)28)14-4-6-15(7-5-14)24(31)18-2-1-3-19(18)25(32)33/h4-13,18-19,24,31H,1-3H2,(H,29,30)(H,32,33)/t18-,19-,24?/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid?

trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]phenyl]-hydroxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142968898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).