methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate

C23H18F3N3O4 — CID 139466640

IUPACmethyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C3=CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C23H18F3N3O4/c1-32-22(31)16-4-7-18-19(12-16)27-13-28-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)33-23(24,25)26/h2-8,12-13H,9-11H2,1H3
InChIKeyXVJZAMNYAASKIX-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.24
Rot. Bonds4

About methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate

methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate (PubChem CID 139466640) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate
PubChem CID139466640
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Namemethyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(C3=CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIInChI=1S/C23H18F3N3O4/c1-32-22(31)16-4-7-18-19(12-16)27-13-28-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)33-23(24,25)26/h2-8,12-13H,9-11H2,1H3
InChIKeyXVJZAMNYAASKIX-UHFFFAOYSA-N
XLogP4.24
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate with MolForge

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Related Compounds

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
CID 139469222
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473326
[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
N-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]methanesulfonamide
CID 139466630
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 69271185
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
CID 139473331
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate?
The IUPAC name of methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate (CID 139466640) is methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(C3=CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1.
What is the InChIKey of methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate?
The InChIKey is XVJZAMNYAASKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-32-22(31)16-4-7-18-19(12-16)27-13-28-20(18)14-8-10-29(11-9-14)21(30)15-2-5-17(6-3-15)33-23(24,25)26/h2-8,12-13H,9-11H2,1H3.
What are the key properties of methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate?
methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylate is sourced from PubChem (CID 139466640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).