1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea

C21H28FN3O4 — CID 95772315

IUPAC1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea
SMILESCOCCOc1ccc(NC(=O)N(CC(C)C)C[C@@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C21H28FN3O4/c1-15(2)13-25(14-19(26)16-4-6-17(22)7-5-16)21(27)24-18-8-9-20(23-12-18)29-11-10-28-3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyFONAVWAJMJKYEU-LJQANCHMSA-N
MW405.47 g/mol
LogP3.47
Rot. Bonds10

About 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea

1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea (PubChem CID 95772315) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea
PubChem CID95772315
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea
SMILESCOCCOc1ccc(NC(=O)N(CC(C)C)C[C@@H](O)c2ccc(F)cc2)cn1
InChIInChI=1S/C21H28FN3O4/c1-15(2)13-25(14-19(26)16-4-6-17(22)7-5-16)21(27)24-18-8-9-20(23-12-18)29-11-10-28-3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyFONAVWAJMJKYEU-LJQANCHMSA-N
XLogP3.47
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea (CID 95772315) is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea is COCCOc1ccc(NC(=O)N(CC(C)C)C[C@@H](O)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea?
The InChIKey is FONAVWAJMJKYEU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-15(2)13-25(14-19(26)16-4-6-17(22)7-5-16)21(27)24-18-8-9-20(23-12-18)29-11-10-28-3/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea?
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea has a molecular weight of 405.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 95772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).