4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde

C22H18F3N3O3 — CID 139473331

IUPAC4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-4-2-16(3-5-17)21(30)28-9-7-15(8-10-28)20-18-6-1-14(12-29)11-19(18)26-13-27-20/h1-6,11-13,15H,7-10H2
InChIKeyXCEPJTQWUXNOBF-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.36
Rot. Bonds4

About 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde

4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde (PubChem CID 139473331) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
PubChem CID139473331
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-4-2-16(3-5-17)21(30)28-9-7-15(8-10-28)20-18-6-1-14(12-29)11-19(18)26-13-27-20/h1-6,11-13,15H,7-10H2
InChIKeyXCEPJTQWUXNOBF-UHFFFAOYSA-N
XLogP4.36
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbonitrile
CID 139466397
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473326
[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
N-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]methanesulfonamide
CID 139466630
[4-(7-hydroxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466471
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429
[4-[7-(4-methoxypiperidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473519
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 139466459
[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
CID 153339802
[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde?
The IUPAC name of 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde (CID 139473331) is 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde.
What is the SMILES notation for 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde?
The canonical SMILES for 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde is O=Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1.
What is the InChIKey of 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde?
The InChIKey is XCEPJTQWUXNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)31-17-4-2-16(3-5-17)21(30)28-9-7-15(8-10-28)20-18-6-1-14(12-29)11-19(18)26-13-27-20/h1-6,11-13,15H,7-10H2.
What are the key properties of 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde?
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde has a molecular weight of 429.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde is sourced from PubChem (CID 139473331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).