N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide

C29H20ClF3N2O4 — CID 11421509

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)c2cc1OC
InChIInChI=1S/C29H20ClF3N2O4/c1-37-26-14-21-24(15-27(26)38-2)34-11-10-25(21)39-18-7-8-19-16(12-18)4-3-5-20(19)28(36)35-17-6-9-23(30)22(13-17)29(31,32)33/h3-15H,1-2H3,(H,35,36)
InChIKeyVRCIHFWWWZMRPH-UHFFFAOYSA-N
MW552.94 g/mol
LogP8.12
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide (PubChem CID 11421509) has the molecular formula C29H20ClF3N2O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
PubChem CID11421509
Molecular FormulaC29H20ClF3N2O4
Molecular Weight552.94 g/mol
Exact Mass552.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)c2cc1OC
InChIInChI=1S/C29H20ClF3N2O4/c1-37-26-14-21-24(15-27(26)38-2)34-11-10-25(21)39-18-7-8-19-16(12-18)4-3-5-20(19)28(36)35-17-6-9-23(30)22(13-17)29(31,32)33/h3-15H,1-2H3,(H,35,36)
InChIKeyVRCIHFWWWZMRPH-UHFFFAOYSA-N
XLogP8.12
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide (CID 11421509) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide is COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)c2cc1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide?
The InChIKey is VRCIHFWWWZMRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N2O4/c1-37-26-14-21-24(15-27(26)38-2)34-11-10-25(21)39-18-7-8-19-16(12-18)4-3-5-20(19)28(36)35-17-6-9-23(30)22(13-17)29(31,32)33/h3-15H,1-2H3,(H,35,36).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide has a molecular weight of 552.94 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide is sourced from PubChem (CID 11421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).