1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea

C20H22FN5O5 — CID 23153141

IUPAC1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C20H22FN5O5/c1-13(27)25-9-6-14(7-10-25)24(2)20(28)23-19-12-16(5-8-22-19)31-18-4-3-15(26(29)30)11-17(18)21/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,22,23,28)
InChIKeyHXGHJGWJVKODMF-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.40
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea

1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea (PubChem CID 23153141) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
PubChem CID23153141
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C20H22FN5O5/c1-13(27)25-9-6-14(7-10-25)24(2)20(28)23-19-12-16(5-8-22-19)31-18-4-3-15(26(29)30)11-17(18)21/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,22,23,28)
InChIKeyHXGHJGWJVKODMF-UHFFFAOYSA-N
XLogP3.40
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea 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 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea (CID 23153141) is 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea is CC(=O)N1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The InChIKey is HXGHJGWJVKODMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-13(27)25-9-6-14(7-10-25)24(2)20(28)23-19-12-16(5-8-22-19)31-18-4-3-15(26(29)30)11-17(18)21/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,22,23,28).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea has a molecular weight of 431.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 23153141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).