2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate

C55H54ClF4N7O7S2 — CID 166635313

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate
SMILESCS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C55H54ClF4N7O7S2/c1-76(70,71)29-27-66(34-42-13-16-48(74-42)38-10-14-45-43(31-38)54(62-36-61-45)63-41-12-15-49(44(56)33-41)73-35-37-6-4-7-40(57)30-37)52(68)18-19-53(69)72-28-26-65-24-22-64(23-25-65)20-5-21-67-46-8-2-3-9-50(46)75-51-17-11-39(32-47(51)67)55(58,59)60/h2-4,6-17,30-33,36H,5,18-29,34-35H2,1H3,(H,61,62,63)
InChIKeyFVLLXIJXNMFECS-UHFFFAOYSA-N
MW1100.66 g/mol
LogP11.03
Rot. Bonds21

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate (PubChem CID 166635313) has the molecular formula C55H54ClF4N7O7S2 and a molecular weight of 1100.66 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate
PubChem CID166635313
Molecular FormulaC55H54ClF4N7O7S2
Molecular Weight1100.66 g/mol
Exact Mass1099.32
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate
SMILESCS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C55H54ClF4N7O7S2/c1-76(70,71)29-27-66(34-42-13-16-48(74-42)38-10-14-45-43(31-38)54(62-36-61-45)63-41-12-15-49(44(56)33-41)73-35-37-6-4-7-40(57)30-37)52(68)18-19-53(69)72-28-26-65-24-22-64(23-25-65)20-5-21-67-46-8-2-3-9-50(46)75-51-17-11-39(32-47(51)67)55(58,59)60/h2-4,6-17,30-33,36H,5,18-29,34-35H2,1H3,(H,61,62,63)
InChIKeyFVLLXIJXNMFECS-UHFFFAOYSA-N
XLogP11.03
TPSA150.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.66
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate (CID 166635313) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate is CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate?
The InChIKey is FVLLXIJXNMFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54ClF4N7O7S2/c1-76(70,71)29-27-66(34-42-13-16-48(74-42)38-10-14-45-43(31-38)54(62-36-61-45)63-41-12-15-49(44(56)33-41)73-35-37-6-4-7-40(57)30-37)52(68)18-19-53(69)72-28-26-65-24-22-64(23-25-65)20-5-21-67-46-8-2-3-9-50(46)75-51-17-11-39(32-47(51)67)55(58,59)60/h2-4,6-17,30-33,36H,5,18-29,34-35H2,1H3,(H,61,62,63).
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate has a molecular weight of 1100.66 g/mol, XLogP of 11.03, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 166635313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).