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

C22H21F3N4O3 — CID 137333967

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKeyUCMVZMXGBOBQEZ-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.14
Rot. Bonds4

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone (PubChem CID 137333967) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
PubChem CID137333967
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1
InChIInChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKeyUCMVZMXGBOBQEZ-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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Related Compounds

Bay-885
CID 134128280
2-Aminoquinazoline 13
CID 5330330
[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
CID 137333966
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040228
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl](phenyl)methanone
CID 14069001
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76317731
N-[2-methyl-5-[(4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328609
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328611
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone (CID 137333967) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone is COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The InChIKey is UCMVZMXGBOBQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3.
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone?
[2-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 [2-amino-4-(trifluoromethoxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 137333967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).