bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate

C48H34F6N8O4 — CID 138603862

IUPACbis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate
SMILESCc1ccnc(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2OC(=O)/C=C/C(=O)Oc2c([C@@H](Nc3nccc(C)n3)c3ccc(C(F)(F)F)cc3)ccc3cccnc23)n1
InChIInChI=1S/C48H34F6N8O4/c1-27-21-25-57-45(59-27)61-39(31-7-13-33(14-8-31)47(49,50)51)35-17-11-29-5-3-23-55-41(29)43(35)65-37(63)19-20-38(64)66-44-36(18-12-30-6-4-24-56-42(30)44)40(62-46-58-26-22-28(2)60-46)32-9-15-34(16-10-32)48(52,53)54/h3-26,39-40H,1-2H3,(H,57,59,61)(H,58,60,62)/b20-19+/t39-,40-/m0/s1
InChIKeyKCTHONZKXIAOOR-APQYPBQUSA-N
MW900.84 g/mol
LogP10.49
Rot. Bonds12

About bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate

bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate (PubChem CID 138603862) has the molecular formula C48H34F6N8O4 and a molecular weight of 900.84 g/mol. Its IUPAC name is bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate
PubChem CID138603862
Molecular FormulaC48H34F6N8O4
Molecular Weight900.84 g/mol
Exact Mass900.26
IUPAC Namebis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate
SMILESCc1ccnc(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2OC(=O)/C=C/C(=O)Oc2c([C@@H](Nc3nccc(C)n3)c3ccc(C(F)(F)F)cc3)ccc3cccnc23)n1
InChIInChI=1S/C48H34F6N8O4/c1-27-21-25-57-45(59-27)61-39(31-7-13-33(14-8-31)47(49,50)51)35-17-11-29-5-3-23-55-41(29)43(35)65-37(63)19-20-38(64)66-44-36(18-12-30-6-4-24-56-42(30)44)40(62-46-58-26-22-28(2)60-46)32-9-15-34(16-10-32)48(52,53)54/h3-26,39-40H,1-2H3,(H,57,59,61)(H,58,60,62)/b20-19+/t39-,40-/m0/s1
InChIKeyKCTHONZKXIAOOR-APQYPBQUSA-N
XLogP10.49
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.84
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate?
The IUPAC name of bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate (CID 138603862) is bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate is Cc1ccnc(N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2OC(=O)/C=C/C(=O)Oc2c([C@@H](Nc3nccc(C)n3)c3ccc(C(F)(F)F)cc3)ccc3cccnc23)n1.
What is the InChIKey of bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate?
The InChIKey is KCTHONZKXIAOOR-APQYPBQUSA-N. The full InChI is InChI=1S/C48H34F6N8O4/c1-27-21-25-57-45(59-27)61-39(31-7-13-33(14-8-31)47(49,50)51)35-17-11-29-5-3-23-55-41(29)43(35)65-37(63)19-20-38(64)66-44-36(18-12-30-6-4-24-56-42(30)44)40(62-46-58-26-22-28(2)60-46)32-9-15-34(16-10-32)48(52,53)54/h3-26,39-40H,1-2H3,(H,57,59,61)(H,58,60,62)/b20-19+/t39-,40-/m0/s1.
What are the key properties of bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate?
bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate has a molecular weight of 900.84 g/mol, XLogP of 10.49, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-[(S)-[(4-methylpyrimidin-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-yl] (E)-but-2-enedioate is sourced from PubChem (CID 138603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).