tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate

C27H29FN6O5 — CID 149347688

About tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 149347688) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 149347688
• Molecular Formula: C27H29FN6O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.22
• IUPAC Name: tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1
• InChI: InChI=1S/C27H29FN6O5/c1-27(2,3)39-26(36)30-20-12-14-33(15-13-20)23-11-6-18(16-29-23)25(35)32-24-22(34(37)38)10-9-21(31-24)17-4-7-19(28)8-5-17/h4-11,16,20H,12-15H2,1-3H3,(H,30,36)(H,31,32,35)
• InChIKey: YFJSGGAEKPOTDP-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 139.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 149347688) is tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is YFJSGGAEKPOTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-27(2,3)39-26(36)30-20-12-14-33(15-13-20)23-11-6-18(16-29-23)25(35)32-24-22(34(37)38)10-9-21(31-24)17-4-7-19(28)8-5-17/h4-11,16,20H,12-15H2,1-3H3,(H,30,36)(H,31,32,35).

What are the key properties of tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 536.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 149347688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).