2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol

C21H13F6N3O2 — CID 100951475

IUPAC2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol
SMILESCOc1ccc(-c2nc(C(F)(F)F)c3cc(C(O)C(F)(F)F)c4cccnc4c3n2)cc1
InChIInChI=1S/C21H13F6N3O2/c1-32-11-6-4-10(5-7-11)19-29-16-14(17(30-19)20(22,23)24)9-13(18(31)21(25,26)27)12-3-2-8-28-15(12)16/h2-9,18,31H,1H3
InChIKeyYGIPWKYUQOWIGZ-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.47
Rot. Bonds3

About 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol

2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol (PubChem CID 100951475) has the molecular formula C21H13F6N3O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol
PubChem CID100951475
Molecular FormulaC21H13F6N3O2
Molecular Weight453.34 g/mol
Exact Mass453.09
IUPAC Name2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol
SMILESCOc1ccc(-c2nc(C(F)(F)F)c3cc(C(O)C(F)(F)F)c4cccnc4c3n2)cc1
InChIInChI=1S/C21H13F6N3O2/c1-32-11-6-4-10(5-7-11)19-29-16-14(17(30-19)20(22,23)24)9-13(18(31)21(25,26)27)12-3-2-8-28-15(12)16/h2-9,18,31H,1H3
InChIKeyYGIPWKYUQOWIGZ-UHFFFAOYSA-N
XLogP5.47
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol (CID 100951475) is 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol is COc1ccc(-c2nc(C(F)(F)F)c3cc(C(O)C(F)(F)F)c4cccnc4c3n2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol?
The InChIKey is YGIPWKYUQOWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O2/c1-32-11-6-4-10(5-7-11)19-29-16-14(17(30-19)20(22,23)24)9-13(18(31)21(25,26)27)12-3-2-8-28-15(12)16/h2-9,18,31H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol?
2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol has a molecular weight of 453.34 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol is sourced from PubChem (CID 100951475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).