cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

C31H28F4N6O2 — CID 166557843

About cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 166557843) has the molecular formula C31H28F4N6O2 and a molecular weight of 592.60 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
• PubChem CID: 166557843
• Molecular Formula: C31H28F4N6O2
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.22
• IUPAC Name: cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-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)nc(C2CC2)c1
• InChI: InChI=1S/C31H28F4N6O2/c1-41-15-37-40-29(41)21-13-19(32)7-8-20(21)18-11-24(17-5-6-17)38-26(12-18)30-39-25-10-16(14-36-23-3-2-4-27(23)42)9-22(28(25)43-30)31(33,34)35/h7-13,15,17,23,27,36,42H,2-6,14H2,1H3/t23-,27+/m1/s1
• InChIKey: HVKJAZRWFBKCSW-KCWPFWIISA-N
• XLogP: 6.39
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The IUPAC name of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 166557843) is cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

What is the SMILES notation for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The canonical SMILES for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-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)nc(C2CC2)c1.

What is the InChIKey of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The InChIKey is HVKJAZRWFBKCSW-KCWPFWIISA-N. The full InChI is InChI=1S/C31H28F4N6O2/c1-41-15-37-40-29(41)21-13-19(32)7-8-20(21)18-11-24(17-5-6-17)38-26(12-18)30-39-25-10-16(14-36-23-3-2-4-27(23)42)9-22(28(25)43-30)31(33,34)35/h7-13,15,17,23,27,36,42H,2-6,14H2,1H3/t23-,27+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 592.60 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166557843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).