cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol

C29H25F4N5O2 — CID 166556782

About cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol

cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol (PubChem CID 166556782) has the molecular formula C29H25F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol
• PubChem CID: 166556782
• Molecular Formula: C29H25F4N5O2
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.21
• IUPAC Name: cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol
• SMILES: [2H]C([2H])(N[C@@H]1CCC[C@@H]1O)c1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)21-13-19(30)8-9-20(21)17-4-2-5-18(12-17)28-36-24-11-16(14-34-23-6-3-7-25(23)39)10-22(26(24)40-28)29(31,32)33/h2,4-5,8-13,15,23,25,34,39H,3,6-7,14H2,1H3/t23-,25+/m1/s1/i14D2
• InChIKey: WOBJWEBFBRZCFI-WETMOQQBSA-N
• XLogP: 6.12
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol (CID 166556782) is cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol.

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

The canonical SMILES for cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol is [2H]C([2H])(N[C@@H]1CCC[C@@H]1O)c1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.

What is the InChIKey of cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol?

The InChIKey is WOBJWEBFBRZCFI-WETMOQQBSA-N. The full InChI is InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)21-13-19(30)8-9-20(21)17-4-2-5-18(12-17)28-36-24-11-16(14-34-23-6-3-7-25(23)39)10-22(26(24)40-28)29(31,32)33/h2,4-5,8-13,15,23,25,34,39H,3,6-7,14H2,1H3/t23-,25+/m1/s1/i14D2.

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

cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol has a molecular weight of 553.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[dideuterio-[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]amino]cyclopentan-1-ol is sourced from PubChem (CID 166556782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).