ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C28H32F4N6O5S — CID 69091041

IUPACethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3ccc(C(=O)NC(C)c4cc(C)c(NS(=O)(=O)CC)cc4F)cc23)CC1
InChIInChI=1S/C28H32F4N6O5S/c1-5-43-27(40)38-11-9-37(10-12-38)24-20-14-18(7-8-22(20)34-26(35-24)28(30,31)32)25(39)33-17(4)19-13-16(3)23(15-21(19)29)36-44(41,42)6-2/h7-8,13-15,17,36H,5-6,9-12H2,1-4H3,(H,33,39)
InChIKeyUOCYKRJZRIMUEN-UHFFFAOYSA-N
MW640.66 g/mol
LogP4.63
Rot. Bonds8

About ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 69091041) has the molecular formula C28H32F4N6O5S and a molecular weight of 640.66 g/mol. Its IUPAC name is ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID69091041
Molecular FormulaC28H32F4N6O5S
Molecular Weight640.66 g/mol
Exact Mass640.21
IUPAC Nameethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3ccc(C(=O)NC(C)c4cc(C)c(NS(=O)(=O)CC)cc4F)cc23)CC1
InChIInChI=1S/C28H32F4N6O5S/c1-5-43-27(40)38-11-9-37(10-12-38)24-20-14-18(7-8-22(20)34-26(35-24)28(30,31)32)25(39)33-17(4)19-13-16(3)23(15-21(19)29)36-44(41,42)6-2/h7-8,13-15,17,36H,5-6,9-12H2,1-4H3,(H,33,39)
InChIKeyUOCYKRJZRIMUEN-UHFFFAOYSA-N
XLogP4.63
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 69091041) is ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3ccc(C(=O)NC(C)c4cc(C)c(NS(=O)(=O)CC)cc4F)cc23)CC1.
What is the InChIKey of ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is UOCYKRJZRIMUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O5S/c1-5-43-27(40)38-11-9-37(10-12-38)24-20-14-18(7-8-22(20)34-26(35-24)28(30,31)32)25(39)33-17(4)19-13-16(3)23(15-21(19)29)36-44(41,42)6-2/h7-8,13-15,17,36H,5-6,9-12H2,1-4H3,(H,33,39).
What are the key properties of ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 640.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69091041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).