tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate

C21H25ClFN5O4 — CID 140572120

IUPACtert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CC1F
InChIInChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(29)25-16-10-11-27(12-15(16)23)14-6-4-13(5-7-14)24-19-17(28(30)31)8-9-18(22)26-19/h4-9,15-16H,10-12H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyPJJFQPUBLJDUMT-UHFFFAOYSA-N
MW465.91 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 140572120) has the molecular formula C21H25ClFN5O4 and a molecular weight of 465.91 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID140572120
Molecular FormulaC21H25ClFN5O4
Molecular Weight465.91 g/mol
Exact Mass465.16
IUPAC Nametert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CC1F
InChIInChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(29)25-16-10-11-27(12-15(16)23)14-6-4-13(5-7-14)24-19-17(28(30)31)8-9-18(22)26-19/h4-9,15-16H,10-12H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyPJJFQPUBLJDUMT-UHFFFAOYSA-N
XLogP4.83
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate (CID 140572120) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CC1F.
What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is PJJFQPUBLJDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(29)25-16-10-11-27(12-15(16)23)14-6-4-13(5-7-14)24-19-17(28(30)31)8-9-18(22)26-19/h4-9,15-16H,10-12H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 465.91 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 140572120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).