(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate

C50H48F4N4O12 — CID 162541417

IUPAC(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate
SMILESCCC(=O)O[C@H]1c2cccc(F)c2N=C(N2CCN(c3cccc(OC)c3)CC2)N1c1cc(C(F)(F)F)ccc1OC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C30H30F4N4O4.C20H18O8/c1-4-26(39)42-28-22-9-6-10-23(31)27(22)35-29(38(28)24-17-19(30(32,33)34)11-12-25(24)41-3)37-15-13-36(14-16-37)20-7-5-8-21(18-20)40-2;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h5-12,17-18,28H,4,13-16H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t28-;15-,16-/m00/s1
InChIKeyIICKEAFOLGJAHE-BUEKSHCJSA-N
MW972.94 g/mol
LogP8.37
Rot. Bonds13

About (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate

(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate (PubChem CID 162541417) has the molecular formula C50H48F4N4O12 and a molecular weight of 972.94 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate
PubChem CID162541417
Molecular FormulaC50H48F4N4O12
Molecular Weight972.94 g/mol
Exact Mass972.32
IUPAC Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate
SMILESCCC(=O)O[C@H]1c2cccc(F)c2N=C(N2CCN(c3cccc(OC)c3)CC2)N1c1cc(C(F)(F)F)ccc1OC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C30H30F4N4O4.C20H18O8/c1-4-26(39)42-28-22-9-6-10-23(31)27(22)35-29(38(28)24-17-19(30(32,33)34)11-12-25(24)41-3)37-15-13-36(14-16-37)20-7-5-8-21(18-20)40-2;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h5-12,17-18,28H,4,13-16H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t28-;15-,16-/m00/s1
InChIKeyIICKEAFOLGJAHE-BUEKSHCJSA-N
XLogP8.37
TPSA194.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.94
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate?
The IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate (CID 162541417) is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate?
The canonical SMILES for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate is CCC(=O)O[C@H]1c2cccc(F)c2N=C(N2CCN(c3cccc(OC)c3)CC2)N1c1cc(C(F)(F)F)ccc1OC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate?
The InChIKey is IICKEAFOLGJAHE-BUEKSHCJSA-N. The full InChI is InChI=1S/C30H30F4N4O4.C20H18O8/c1-4-26(39)42-28-22-9-6-10-23(31)27(22)35-29(38(28)24-17-19(30(32,33)34)11-12-25(24)41-3)37-15-13-36(14-16-37)20-7-5-8-21(18-20)40-2;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h5-12,17-18,28H,4,13-16H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t28-;15-,16-/m00/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate?
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate has a molecular weight of 972.94 g/mol, XLogP of 8.37, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl] propanoate is sourced from PubChem (CID 162541417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).