1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol

C22H21ClF3N3O2 — CID 142278446

IUPAC1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol
SMILESCO.O=CC1CCCN(c2ncnc3cccc(-c4cc(Cl)cc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C21H17ClF3N3O.CH4O/c22-16-8-14(7-15(9-16)21(23,24)25)17-4-1-5-18-19(17)20(27-12-26-18)28-6-2-3-13(10-28)11-29;1-2/h1,4-5,7-9,11-13H,2-3,6,10H2;2H,1H3
InChIKeyGIMGVJYQILPQAQ-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.99
Rot. Bonds3

About 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol

1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol (PubChem CID 142278446) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol.

Molecular Properties

Compound Name1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol
PubChem CID142278446
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol
SMILESCO.O=CC1CCCN(c2ncnc3cccc(-c4cc(Cl)cc(C(F)(F)F)c4)c23)C1
InChIInChI=1S/C21H17ClF3N3O.CH4O/c22-16-8-14(7-15(9-16)21(23,24)25)17-4-1-5-18-19(17)20(27-12-26-18)28-6-2-3-13(10-28)11-29;1-2/h1,4-5,7-9,11-13H,2-3,6,10H2;2H,1H3
InChIKeyGIMGVJYQILPQAQ-UHFFFAOYSA-N
XLogP4.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol?
The IUPAC name of 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol (CID 142278446) is 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol.
What is the SMILES notation for 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol?
The canonical SMILES for 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol is CO.O=CC1CCCN(c2ncnc3cccc(-c4cc(Cl)cc(C(F)(F)F)c4)c23)C1.
What is the InChIKey of 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol?
The InChIKey is GIMGVJYQILPQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O.CH4O/c22-16-8-14(7-15(9-16)21(23,24)25)17-4-1-5-18-19(17)20(27-12-26-18)28-6-2-3-13(10-28)11-29;1-2/h1,4-5,7-9,11-13H,2-3,6,10H2;2H,1H3.
What are the key properties of 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol?
1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol has a molecular weight of 451.88 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-chloro-5-(trifluoromethyl)phenyl]quinazolin-4-yl]piperidine-3-carbaldehyde;methanol is sourced from PubChem (CID 142278446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).