N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

C35H31ClF3N3O5 — CID 59813214

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C35H31ClF3N3O5/c1-44-32-20-27-30(21-33(32)46-15-3-12-42-13-16-45-17-14-42)40-11-10-31(27)47-24-7-8-25-22(18-24)4-2-5-26(25)34(43)41-23-6-9-29(36)28(19-23)35(37,38)39/h2,4-11,18-21H,3,12-17H2,1H3,(H,41,43)
InChIKeyUPBIOLUEISKMQJ-UHFFFAOYSA-N
MW666.10 g/mol
LogP8.21
Rot. Bonds10

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 59813214) has the molecular formula C35H31ClF3N3O5 and a molecular weight of 666.10 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
PubChem CID59813214
Molecular FormulaC35H31ClF3N3O5
Molecular Weight666.10 g/mol
Exact Mass665.19
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C35H31ClF3N3O5/c1-44-32-20-27-30(21-33(32)46-15-3-12-42-13-16-45-17-14-42)40-11-10-31(27)47-24-7-8-25-22(18-24)4-2-5-26(25)34(43)41-23-6-9-29(36)28(19-23)35(37,38)39/h2,4-11,18-21H,3,12-17H2,1H3,(H,41,43)
InChIKeyUPBIOLUEISKMQJ-UHFFFAOYSA-N
XLogP8.21
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (CID 59813214) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is COc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?
The InChIKey is UPBIOLUEISKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF3N3O5/c1-44-32-20-27-30(21-33(32)46-15-3-12-42-13-16-45-17-14-42)40-11-10-31(27)47-24-7-8-25-22(18-24)4-2-5-26(25)34(43)41-23-6-9-29(36)28(19-23)35(37,38)39/h2,4-11,18-21H,3,12-17H2,1H3,(H,41,43).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 666.10 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 59813214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).