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

C29H29ClF3N5O2 — CID 176911277

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

tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 176911277) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-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-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 176911277
• Molecular Formula: C29H29ClF3N5O2
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.20
• IUPAC Name: tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(F)cc(-c2cnc(Cl)c(-c3nc4cc(F)c(F)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C29H29ClF3N5O2/c1-15-9-16(11-17(31)10-15)19-14-34-26(30)24(27-36-22-12-20(32)21(33)13-23(22)37-27)25(19)38-7-5-18(6-8-38)35-28(39)40-29(2,3)4/h9-14,18H,5-8H2,1-4H3,(H,35,39)(H,36,37)
• InChIKey: UOSGGCXDBNLPRA-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5,6-difluoro-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-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 176911277) is tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-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-(5,6-difluoro-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-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is Cc1cc(F)cc(-c2cnc(Cl)c(-c3nc4cc(F)c(F)cc4[nH]3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1.

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

The InChIKey is UOSGGCXDBNLPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-15-9-16(11-17(31)10-15)19-14-34-26(30)24(27-36-22-12-20(32)21(33)13-23(22)37-27)25(19)38-7-5-18(6-8-38)35-28(39)40-29(2,3)4/h9-14,18H,5-8H2,1-4H3,(H,35,39)(H,36,37).

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

tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 572.03 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-3-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 176911277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).