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

C29H25F4N5O2 — CID 166556190

About cis-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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 166556190) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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: 166556190
• Molecular Formula: C29H25F4N5O2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.19
• IUPAC Name: cis-(1R,2S)-2-[[2-[3-[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-c1cccc(-c2nc3cc(CN[C@H]4CCC[C@H]4O)cc(C(F)(F)F)c3o2)c1
• 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+/m0/s1
• InChIKey: WOBJWEBFBRZCFI-UKILVPOCSA-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	551.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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 166556190) is cis-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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-c1cccc(-c2nc3cc(CN[C@H]4CCC[C@H]4O)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of cis-(1R,2S)-2-[[2-[3-[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 WOBJWEBFBRZCFI-UKILVPOCSA-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+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[[2-[3-[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-(1R,2S)-2-[[2-[3-[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 551.54 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-(1R,2S)-2-[[2-[3-[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 166556190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).