methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C26H30F3N5O5S — CID 58809272

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30F3N5O5S/c1-17(2)23(25(35)38-3)32-24-20-9-4-5-10-21(20)30-22(31-24)16-33-11-13-34(14-12-33)40(36,37)19-8-6-7-18(15-19)39-26(27,28)29/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,30,31,32)/t23-/m0/s1
InChIKeyQIXXCUAAWLXDEE-QHCPKHFHSA-N
MW581.62 g/mol
LogP3.64
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809272) has the molecular formula C26H30F3N5O5S and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809272
Molecular FormulaC26H30F3N5O5S
Molecular Weight581.62 g/mol
Exact Mass581.19
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30F3N5O5S/c1-17(2)23(25(35)38-3)32-24-20-9-4-5-10-21(20)30-22(31-24)16-33-11-13-34(14-12-33)40(36,37)19-8-6-7-18(15-19)39-26(27,28)29/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,30,31,32)/t23-/m0/s1
InChIKeyQIXXCUAAWLXDEE-QHCPKHFHSA-N
XLogP3.64
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809272) is methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is QIXXCUAAWLXDEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30F3N5O5S/c1-17(2)23(25(35)38-3)32-24-20-9-4-5-10-21(20)30-22(31-24)16-33-11-13-34(14-12-33)40(36,37)19-8-6-7-18(15-19)39-26(27,28)29/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,30,31,32)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 581.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).