trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol

C29H29FN6O — CID 166557821

About trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol

trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol (PubChem CID 166557821) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol
• PubChem CID: 166557821
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3ccc(CNC[C@@H]4CCC[C@@H]4O)cc3[nH]2)c1
• InChI: InChI=1S/C29H29FN6O/c1-36-17-32-35-29(36)24-14-22(30)9-10-23(24)19-4-2-5-20(13-19)28-33-25-11-8-18(12-26(25)34-28)15-31-16-21-6-3-7-27(21)37/h2,4-5,8-14,17,21,27,31,37H,3,6-7,15-16H2,1H3,(H,33,34)/t21-,27-/m0/s1
• InChIKey: OLJQBUZSLQYPQU-IDISGSTGSA-N
• XLogP: 5.08
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol (CID 166557821) is trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3ccc(CNC[C@@H]4CCC[C@@H]4O)cc3[nH]2)c1.

What is the InChIKey of trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol?

The InChIKey is OLJQBUZSLQYPQU-IDISGSTGSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-36-17-32-35-29(36)24-14-22(30)9-10-23(24)19-4-2-5-20(13-19)28-33-25-11-8-18(12-26(25)34-28)15-31-16-21-6-3-7-27(21)37/h2,4-5,8-14,17,21,27,31,37H,3,6-7,15-16H2,1H3,(H,33,34)/t21-,27-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol?

trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol has a molecular weight of 496.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3H-benzimidazol-5-yl]methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 166557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).