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

C26H30F3N5O4S — CID 58809150

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30F3N5O4S/c1-17(2)23(25(35)38-3)32-24-18-8-4-6-10-20(18)30-22(31-24)16-33-12-14-34(15-13-33)39(36,37)21-11-7-5-9-19(21)26(27,28)29/h4-11,17,23H,12-16H2,1-3H3,(H,30,31,32)/t23-/m0/s1
InChIKeyMBUYCOXKYAVSOX-QHCPKHFHSA-N
MW565.62 g/mol
LogP3.76
Rot. Bonds8

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

methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809150) has the molecular formula C26H30F3N5O4S and a molecular weight of 565.62 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809150
Molecular FormulaC26H30F3N5O4S
Molecular Weight565.62 g/mol
Exact Mass565.20
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30F3N5O4S/c1-17(2)23(25(35)38-3)32-24-18-8-4-6-10-20(18)30-22(31-24)16-33-12-14-34(15-13-33)39(36,37)21-11-7-5-9-19(21)26(27,28)29/h4-11,17,23H,12-16H2,1-3H3,(H,30,31,32)/t23-/m0/s1
InChIKeyMBUYCOXKYAVSOX-QHCPKHFHSA-N
XLogP3.76
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809150) is methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is MBUYCOXKYAVSOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30F3N5O4S/c1-17(2)23(25(35)38-3)32-24-18-8-4-6-10-20(18)30-22(31-24)16-33-12-14-34(15-13-33)39(36,37)21-11-7-5-9-19(21)26(27,28)29/h4-11,17,23H,12-16H2,1-3H3,(H,30,31,32)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 565.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).