N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C40H34F4N4O5 — CID 71697673

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C40H34F4N4O5/c1-50-37-23-30-34(24-38(37)52-18-4-15-48-16-19-51-20-17-48)45-14-13-35(30)53-36-12-11-27(21-31(36)41)46-39(49)29-22-33(47-32-6-3-2-5-28(29)32)25-7-9-26(10-8-25)40(42,43)44/h2-3,5-14,21-24H,4,15-20H2,1H3,(H,46,49)
InChIKeyCASORRYOKCLYHM-UHFFFAOYSA-N
MW726.73 g/mol
LogP8.76
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 71697673) has the molecular formula C40H34F4N4O5 and a molecular weight of 726.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID71697673
Molecular FormulaC40H34F4N4O5
Molecular Weight726.73 g/mol
Exact Mass726.25
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C40H34F4N4O5/c1-50-37-23-30-34(24-38(37)52-18-4-15-48-16-19-51-20-17-48)45-14-13-35(30)53-36-12-11-27(21-31(36)41)46-39(49)29-22-33(47-32-6-3-2-5-28(29)32)25-7-9-26(10-8-25)40(42,43)44/h2-3,5-14,21-24H,4,15-20H2,1H3,(H,46,49)
InChIKeyCASORRYOKCLYHM-UHFFFAOYSA-N
XLogP8.76
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.73
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 71697673) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is CASORRYOKCLYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F4N4O5/c1-50-37-23-30-34(24-38(37)52-18-4-15-48-16-19-51-20-17-48)45-14-13-35(30)53-36-12-11-27(21-31(36)41)46-39(49)29-22-33(47-32-6-3-2-5-28(29)32)25-7-9-26(10-8-25)40(42,43)44/h2-3,5-14,21-24H,4,15-20H2,1H3,(H,46,49).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 726.73 g/mol, XLogP of 8.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71697673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).