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

C27H29FN6O5 — CID 149347688

IUPACtert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=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)
InChIKeyYFJSGGAEKPOTDP-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.94
Rot. Bonds6

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 Nametert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID149347688
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Nametert-butyl N-[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=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)
InChIKeyYFJSGGAEKPOTDP-UHFFFAOYSA-N
XLogP4.94
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).