tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

C30H32ClF2N5O3 — CID 146450428

About tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 146450428) has the molecular formula C30H32ClF2N5O3 and a molecular weight of 584.07 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 146450428
• Molecular Formula: C30H32ClF2N5O3
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.22
• IUPAC Name: tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• SMILES: COc1cc(F)cc2[nH]c(-c3c(Cl)ncc(-c4cc(C)cc(F)c4)c3N3CCC(NC(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C30H32ClF2N5O3/c1-16-10-17(12-18(32)11-16)21-15-34-27(31)24(28-36-22-13-19(33)14-23(40-5)25(22)37-28)26(21)38-8-6-20(7-9-38)35-29(39)41-30(2,3)4/h10-15,20H,6-9H2,1-5H3,(H,35,39)(H,36,37)
• InChIKey: SJJSUEUGJFFLDW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 146450428) is tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is COc1cc(F)cc2[nH]c(-c3c(Cl)ncc(-c4cc(C)cc(F)c4)c3N3CCC(NC(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is SJJSUEUGJFFLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-16-10-17(12-18(32)11-16)21-15-34-27(31)24(28-36-22-13-19(33)14-23(40-5)25(22)37-28)26(21)38-8-6-20(7-9-38)35-29(39)41-30(2,3)4/h10-15,20H,6-9H2,1-5H3,(H,35,39)(H,36,37).

What are the key properties of tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 584.07 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146450428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).