N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide

C44H44F6N10O4 — CID 87952876

IUPACN-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCN1CCCN(c2ncc3cc(NC(=O)COc4ccc(C(F)(F)F)cc4)ccc3n2)CC1.O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCNCC3)ncc2c1
InChIInChI=1S/C23H24F3N5O2.C21H20F3N5O2/c1-30-9-2-10-31(12-11-30)22-27-14-16-13-18(5-8-20(16)29-22)28-21(32)15-33-19-6-3-17(4-7-19)23(24,25)26;22-21(23,24)15-1-4-17(5-2-15)31-13-19(30)27-16-3-6-18-14(11-16)12-26-20(28-18)29-9-7-25-8-10-29/h3-8,13-14H,2,9-12,15H2,1H3,(H,28,32);1-6,11-12,25H,7-10,13H2,(H,27,30)
InChIKeyABZHOMCZNVTNHE-UHFFFAOYSA-N
MW890.89 g/mol
LogP6.88
Rot. Bonds10

About N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide

N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 87952876) has the molecular formula C44H44F6N10O4 and a molecular weight of 890.89 g/mol. Its IUPAC name is N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
PubChem CID87952876
Molecular FormulaC44H44F6N10O4
Molecular Weight890.89 g/mol
Exact Mass890.35
IUPAC NameN-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
SMILESCN1CCCN(c2ncc3cc(NC(=O)COc4ccc(C(F)(F)F)cc4)ccc3n2)CC1.O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCNCC3)ncc2c1
InChIInChI=1S/C23H24F3N5O2.C21H20F3N5O2/c1-30-9-2-10-31(12-11-30)22-27-14-16-13-18(5-8-20(16)29-22)28-21(32)15-33-19-6-3-17(4-7-19)23(24,25)26;22-21(23,24)15-1-4-17(5-2-15)31-13-19(30)27-16-3-6-18-14(11-16)12-26-20(28-18)29-9-7-25-8-10-29/h3-8,13-14H,2,9-12,15H2,1H3,(H,28,32);1-6,11-12,25H,7-10,13H2,(H,27,30)
InChIKeyABZHOMCZNVTNHE-UHFFFAOYSA-N
XLogP6.88
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.89
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 87952789
N-(3-methyl-2-pyrrolidin-1-ylbenzimidazol-5-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11281523
2-(4-methyl-1,4-diazepan-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 50783033
N-[4-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11713436
2-(4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 122299107
2-(4-fluorophenoxy)-N-(2-piperidin-1-ylpyrimidin-5-yl)acetamide
CID 53164713
2-(2,4-dichlorophenoxy)-N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)pyrido[2,3-d]pyrimidin-6-yl]acetamide;2-(2,4-dichlorophenoxy)-N-(4-methyl-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-6-yl)acetamide
CID 87909162
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
CID 30859261
N-(4-bromo-3-methylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467598
2-phenoxy-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]acetamide
CID 46053391
2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 11705240

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide (CID 87952876) is N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide is CN1CCCN(c2ncc3cc(NC(=O)COc4ccc(C(F)(F)F)cc4)ccc3n2)CC1.O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCNCC3)ncc2c1.
What is the InChIKey of N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is ABZHOMCZNVTNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2.C21H20F3N5O2/c1-30-9-2-10-31(12-11-30)22-27-14-16-13-18(5-8-20(16)29-22)28-21(32)15-33-19-6-3-17(4-7-19)23(24,25)26;22-21(23,24)15-1-4-17(5-2-15)31-13-19(30)27-16-3-6-18-14(11-16)12-26-20(28-18)29-9-7-25-8-10-29/h3-8,13-14H,2,9-12,15H2,1H3,(H,28,32);1-6,11-12,25H,7-10,13H2,(H,27,30).
What are the key properties of N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide?
N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 890.89 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-(2-piperazin-1-ylquinazolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 87952876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).