3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea

C26H28F6N4O2 — CID 44522022

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea
SMILESCCCCCN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C26H28F6N4O2/c1-4-6-9-12-36(16(3)22-34-21-11-8-7-10-20(21)23(37)35(22)5-2)24(38)33-19-14-17(25(27,28)29)13-18(15-19)26(30,31)32/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H,33,38)
InChIKeyDUKDTTJLQOLZPO-UHFFFAOYSA-N
MW542.52 g/mol
LogP7.24
Rot. Bonds8

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea (PubChem CID 44522022) has the molecular formula C26H28F6N4O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea
PubChem CID44522022
Molecular FormulaC26H28F6N4O2
Molecular Weight542.52 g/mol
Exact Mass542.21
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea
SMILESCCCCCN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C26H28F6N4O2/c1-4-6-9-12-36(16(3)22-34-21-11-8-7-10-20(21)23(37)35(22)5-2)24(38)33-19-14-17(25(27,28)29)13-18(15-19)26(30,31)32/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H,33,38)
InChIKeyDUKDTTJLQOLZPO-UHFFFAOYSA-N
XLogP7.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 57.24
H-Bond Donors ≤ 51
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 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea (CID 44522022) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea is CCCCCN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1CC.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea?
The InChIKey is DUKDTTJLQOLZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O2/c1-4-6-9-12-36(16(3)22-34-21-11-8-7-10-20(21)23(37)35(22)5-2)24(38)33-19-14-17(25(27,28)29)13-18(15-19)26(30,31)32/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H,33,38).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea has a molecular weight of 542.52 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea is sourced from PubChem (CID 44522022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).