[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid

C23H21FN6O5 — CID 146525525

IUPAC[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=1S/C23H21FN6O5/c24-16-4-1-14(2-5-16)18-6-7-19(30(34)35)21(27-18)28-22(31)15-3-8-20(25-13-15)29-11-9-17(10-12-29)26-23(32)33/h1-8,13,17,26H,9-12H2,(H,32,33)(H,27,28,31)
InChIKeyKUOUYVCIDIVOCE-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.68
Rot. Bonds6

About [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid

[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid (PubChem CID 146525525) has the molecular formula C23H21FN6O5 and a molecular weight of 480.46 g/mol. Its IUPAC name is [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
PubChem CID146525525
Molecular FormulaC23H21FN6O5
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC Name[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=1S/C23H21FN6O5/c24-16-4-1-14(2-5-16)18-6-7-19(30(34)35)21(27-18)28-22(31)15-3-8-20(25-13-15)29-11-9-17(10-12-29)26-23(32)33/h1-8,13,17,26H,9-12H2,(H,32,33)(H,27,28,31)
InChIKeyKUOUYVCIDIVOCE-UHFFFAOYSA-N
XLogP3.68
TPSA150.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid (CID 146525525) is [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])cn2)CC1.
What is the InChIKey of [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The InChIKey is KUOUYVCIDIVOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5/c24-16-4-1-14(2-5-16)18-6-7-19(30(34)35)21(27-18)28-22(31)15-3-8-20(25-13-15)29-11-9-17(10-12-29)26-23(32)33/h1-8,13,17,26H,9-12H2,(H,32,33)(H,27,28,31).
What are the key properties of [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
[1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid has a molecular weight of 480.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 146525525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).