1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

C23H25F3N4O3 — CID 162643240

IUPAC1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H25F3N4O3/c1-2-3-4-5-13-33-21-15(9-11-19(30-21)23(24,25)26)14-27-22(32)29-18-8-6-7-17-16(18)10-12-20(31)28-17/h6-12H,2-5,13-14H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyUUVNQRZAVYIUIF-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.22
Rot. Bonds9

About 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162643240) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162643240
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C23H25F3N4O3/c1-2-3-4-5-13-33-21-15(9-11-19(30-21)23(24,25)26)14-27-22(32)29-18-8-6-7-17-16(18)10-12-20(31)28-17/h6-12H,2-5,13-14H2,1H3,(H,28,31)(H2,27,29,32)
InChIKeyUUVNQRZAVYIUIF-UHFFFAOYSA-N
XLogP5.22
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162643240) is 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is UUVNQRZAVYIUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-2-3-4-5-13-33-21-15(9-11-19(30-21)23(24,25)26)14-27-22(32)29-18-8-6-7-17-16(18)10-12-20(31)28-17/h6-12H,2-5,13-14H2,1H3,(H,28,31)(H2,27,29,32).
What are the key properties of 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 462.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hexoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162643240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).