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

C22H23F3N4O3 — CID 162668067

IUPAC1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C22H23F3N4O3/c1-2-3-4-12-32-20-14(8-10-18(29-20)22(23,24)25)13-26-21(31)28-17-7-5-6-16-15(17)9-11-19(30)27-16/h5-11H,2-4,12-13H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyDCAWXNUXUUHOHF-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.83
Rot. Bonds8

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

1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 162668067) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID162668067
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C22H23F3N4O3/c1-2-3-4-12-32-20-14(8-10-18(29-20)22(23,24)25)13-26-21(31)28-17-7-5-6-16-15(17)9-11-19(30)27-16/h5-11H,2-4,12-13H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyDCAWXNUXUUHOHF-UHFFFAOYSA-N
XLogP4.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.83
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-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 162668067) is 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is DCAWXNUXUUHOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-2-3-4-12-32-20-14(8-10-18(29-20)22(23,24)25)13-26-21(31)28-17-7-5-6-16-15(17)9-11-19(30)27-16/h5-11H,2-4,12-13H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 448.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 162668067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).