2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide

C30H31F3N4O5S — CID 5329482

IUPAC2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
SMILESCS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
InChIInChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36)
InChIKeyXUAWYHMIPSETPV-UHFFFAOYSA-N
MW616.66 g/mol
LogP5.55
Rot. Bonds14

About 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide

2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide (PubChem CID 5329482) has the molecular formula C30H31F3N4O5S and a molecular weight of 616.66 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
PubChem CID5329482
Molecular FormulaC30H31F3N4O5S
Molecular Weight616.66 g/mol
Exact Mass616.20
IUPAC Name2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide
SMILESCS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
InChIInChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36)
InChIKeyXUAWYHMIPSETPV-UHFFFAOYSA-N
XLogP5.55
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide (CID 5329482) is 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide is CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
The InChIKey is XUAWYHMIPSETPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36).
What are the key properties of 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide?
2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide has a molecular weight of 616.66 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[4-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]oxybutyl]acetamide is sourced from PubChem (CID 5329482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).