[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid

C19H16F3N3O4 — CID 67376888

IUPAC[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2ncn(CCCOc3ccccc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)14-4-1-2-5-16(14)29-9-3-8-25-11-23-15-7-6-12(24-18(27)28)10-13(15)17(25)26/h1-2,4-7,10-11,24H,3,8-9H2,(H,27,28)
InChIKeyUBAZDIYHWPZZAJ-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.97
Rot. Bonds6

About [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid

[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid (PubChem CID 67376888) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid
PubChem CID67376888
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2ncn(CCCOc3ccccc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)14-4-1-2-5-16(14)29-9-3-8-25-11-23-15-7-6-12(24-18(27)28)10-13(15)17(25)26/h1-2,4-7,10-11,24H,3,8-9H2,(H,27,28)
InChIKeyUBAZDIYHWPZZAJ-UHFFFAOYSA-N
XLogP3.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.97
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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Related Compounds

benzyl N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-6-yl]carbamate
CID 46208552
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-phenylurea
CID 162429400
N-[3-[3-(2-fluorophenoxy)propyl]-4-oxoquinazolin-7-yl]-2-hydroxyacetamide
CID 67361570
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55733182
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162429621
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-(3-methoxyphenyl)urea
CID 162429378
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
6-chloro-3-[2-(2-methylphenoxy)ethyl]quinazolin-4-one
CID 8536647
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
CID 2300171
1-(3-chloro-4-fluorophenyl)-3-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]urea
CID 162429270
6-(hydroxyamino)-3-(2-methoxyethyl)quinazolin-4-one
CID 162429544

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid?
The IUPAC name of [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid (CID 67376888) is [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid.
What is the SMILES notation for [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid?
The canonical SMILES for [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid is O=C(O)Nc1ccc2ncn(CCCOc3ccccc3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid?
The InChIKey is UBAZDIYHWPZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c20-19(21,22)14-4-1-2-5-16(14)29-9-3-8-25-11-23-15-7-6-12(24-18(27)28)10-13(15)17(25)26/h1-2,4-7,10-11,24H,3,8-9H2,(H,27,28).
What are the key properties of [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid?
[4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid has a molecular weight of 407.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-[3-[2-(trifluoromethyl)phenoxy]propyl]quinazolin-6-yl]carbamic acid is sourced from PubChem (CID 67376888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).