(2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

C23H29ClF3N3O2 — CID 177304277

About (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

(2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (PubChem CID 177304277) has the molecular formula C23H29ClF3N3O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.

Molecular Properties

• Compound Name: (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
• PubChem CID: 177304277
• Molecular Formula: C23H29ClF3N3O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.19
• IUPAC Name: (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
• SMILES: CC(C)n1cnc2cc(OC[C@@H]3C[C@](O)(C45CC(C(F)(F)F)(C4)C5)C[C@H](C)N3)cc(Cl)c21
• InChI: InChI=1S/C23H29ClF3N3O2/c1-13(2)30-12-28-18-5-16(4-17(24)19(18)30)32-8-15-7-22(31,6-14(3)29-15)20-9-21(10-20,11-20)23(25,26)27/h4-5,12-15,29,31H,6-11H2,1-3H3/t14-,15-,20?,21?,22-/m0/s1
• InChIKey: NSGUYXQKUHXQOE-YGAXPAPJSA-N
• XLogP: 5.25
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The IUPAC name of (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (CID 177304277) is (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.

What is the SMILES notation for (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The canonical SMILES for (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is CC(C)n1cnc2cc(OC[C@@H]3C[C@](O)(C45CC(C(F)(F)F)(C4)C5)C[C@H](C)N3)cc(Cl)c21.

What is the InChIKey of (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

The InChIKey is NSGUYXQKUHXQOE-YGAXPAPJSA-N. The full InChI is InChI=1S/C23H29ClF3N3O2/c1-13(2)30-12-28-18-5-16(4-17(24)19(18)30)32-8-15-7-22(31,6-14(3)29-15)20-9-21(10-20,11-20)23(25,26)27/h4-5,12-15,29,31H,6-11H2,1-3H3/t14-,15-,20?,21?,22-/m0/s1.

What are the key properties of (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?

(2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol has a molecular weight of 471.95 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is sourced from PubChem (CID 177304277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).