[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

C22H21F3N4O3 — CID 139466406

IUPAC[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O3/c1-31-15-3-4-16-18(11-15)27-12-28-20(16)13-6-8-29(9-7-13)21(30)14-2-5-19(17(26)10-14)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKeyZVUBRMKQHNPLMJ-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.14
Rot. Bonds4

About [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone (PubChem CID 139466406) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
PubChem CID139466406
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O3/c1-31-15-3-4-16-18(11-15)27-12-28-20(16)13-6-8-29(9-7-13)21(30)14-2-5-19(17(26)10-14)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKeyZVUBRMKQHNPLMJ-UHFFFAOYSA-N
XLogP4.14
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone (CID 139466406) is [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone is COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1.
What is the InChIKey of [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The InChIKey is ZVUBRMKQHNPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-31-15-3-4-16-18(11-15)27-12-28-20(16)13-6-8-29(9-7-13)21(30)14-2-5-19(17(26)10-14)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3.
What are the key properties of [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
[3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 139466406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).