piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate

C28H28ClF3N6O2 — CID 90974067

About piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate

piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate (PubChem CID 90974067) has the molecular formula C28H28ClF3N6O2 and a molecular weight of 573.02 g/mol. Its IUPAC name is piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate
• PubChem CID: 90974067
• Molecular Formula: C28H28ClF3N6O2
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.19
• IUPAC Name: piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate
• SMILES: Nc1c(Cl)cc(CC(NC(=O)ON2CCCCC2)c2nc3ccccc3n2Cc2cccnc2)cc1C(F)(F)F
• InChI: InChI=1S/C28H28ClF3N6O2/c29-21-14-19(13-20(25(21)33)28(30,31)32)15-23(36-27(39)40-37-11-4-1-5-12-37)26-35-22-8-2-3-9-24(22)38(26)17-18-7-6-10-34-16-18/h2-3,6-10,13-14,16,23H,1,4-5,11-12,15,17,33H2,(H,36,39)
• InChIKey: GQGDAICFKDKCKB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The IUPAC name of piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate (CID 90974067) is piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The canonical SMILES for piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate is Nc1c(Cl)cc(CC(NC(=O)ON2CCCCC2)c2nc3ccccc3n2Cc2cccnc2)cc1C(F)(F)F.

What is the InChIKey of piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

The InChIKey is GQGDAICFKDKCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O2/c29-21-14-19(13-20(25(21)33)28(30,31)32)15-23(36-27(39)40-37-11-4-1-5-12-37)26-35-22-8-2-3-9-24(22)38(26)17-18-7-6-10-34-16-18/h2-3,6-10,13-14,16,23H,1,4-5,11-12,15,17,33H2,(H,36,39).

What are the key properties of piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate?

piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 573.02 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-1-yl N-[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 90974067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).