[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone

C22H21F3N4O4 — CID 139466459

IUPAC[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
SMILESCOc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cn4)CC3)c2cc1OC
InChIInChI=1S/C22H21F3N4O4/c1-31-18-9-15-17(10-19(18)32-2)27-12-28-20(15)13-5-7-29(8-6-13)21(30)16-4-3-14(11-26-16)33-22(23,24)25/h3-4,9-13H,5-8H2,1-2H3
InChIKeyXJORKCDLNVMRTB-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.96
Rot. Bonds5

About [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone

[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone (PubChem CID 139466459) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
PubChem CID139466459
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
SMILESCOc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cn4)CC3)c2cc1OC
InChIInChI=1S/C22H21F3N4O4/c1-31-18-9-15-17(10-19(18)32-2)27-12-28-20(15)13-5-7-29(8-6-13)21(30)16-4-3-14(11-26-16)33-22(23,24)25/h3-4,9-13H,5-8H2,1-2H3
InChIKeyXJORKCDLNVMRTB-UHFFFAOYSA-N
XLogP3.96
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58770728
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
CID 139473331
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473326
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbonitrile
CID 139466397
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]methanone
CID 138674755
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-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone?
The IUPAC name of [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone (CID 139466459) is [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone is COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cn4)CC3)c2cc1OC.
What is the InChIKey of [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone?
The InChIKey is XJORKCDLNVMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-31-18-9-15-17(10-19(18)32-2)27-12-28-20(15)13-5-7-29(8-6-13)21(30)16-4-3-14(11-26-16)33-22(23,24)25/h3-4,9-13H,5-8H2,1-2H3.
What are the key properties of [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone?
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone has a molecular weight of 462.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 139466459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).