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

C32H29F4N5O2 — CID 166557809

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

cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166557809) has the molecular formula C32H29F4N5O2 and a molecular weight of 591.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
• PubChem CID: 166557809
• Molecular Formula: C32H29F4N5O2
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.23
• IUPAC Name: cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)cc(C2CC2)c1
• InChI: InChI=1S/C32H29F4N5O2/c1-41-16-38-40-30(41)24-14-22(33)7-8-23(24)20-11-19(18-5-6-18)12-21(13-20)31-39-27-10-17(15-37-26-3-2-4-28(26)42)9-25(29(27)43-31)32(34,35)36/h7-14,16,18,26,28,37,42H,2-6,15H2,1H3/t26-,28+/m1/s1
• InChIKey: YXXJRAVXPFAVFH-IAPPQJPRSA-N
• XLogP: 7.00
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166557809) is cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

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

The canonical SMILES for cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3cc(CN[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)cc(C2CC2)c1.

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

The InChIKey is YXXJRAVXPFAVFH-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H29F4N5O2/c1-41-16-38-40-30(41)24-14-22(33)7-8-23(24)20-11-19(18-5-6-18)12-21(13-20)31-39-27-10-17(15-37-26-3-2-4-28(26)42)9-25(29(27)43-31)32(34,35)36/h7-14,16,18,26,28,37,42H,2-6,15H2,1H3/t26-,28+/m1/s1.

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

cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 591.61 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[3-cyclopropyl-5-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).