N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide

C36H31ClF3N3O4 — CID 25030847

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(N(C)C2CC2)CC1
InChIInChI=1S/C36H31ClF3N3O4/c1-43(23-7-8-23)35(13-14-35)20-46-33-19-30-27(18-32(33)45-2)31(12-15-41-30)47-24-9-10-25-21(16-24)4-3-5-26(25)34(44)42-22-6-11-29(37)28(17-22)36(38,39)40/h3-6,9-12,15-19,23H,7-8,13-14,20H2,1-2H3,(H,42,44)
InChIKeyNSJBLMBLDFTDGT-UHFFFAOYSA-N
MW662.11 g/mol
LogP9.12
Rot. Bonds10

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 25030847) has the molecular formula C36H31ClF3N3O4 and a molecular weight of 662.11 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
PubChem CID25030847
Molecular FormulaC36H31ClF3N3O4
Molecular Weight662.11 g/mol
Exact Mass661.20
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(N(C)C2CC2)CC1
InChIInChI=1S/C36H31ClF3N3O4/c1-43(23-7-8-23)35(13-14-35)20-46-33-19-30-27(18-32(33)45-2)31(12-15-41-30)47-24-9-10-25-21(16-24)4-3-5-26(25)34(44)42-22-6-11-29(37)28(17-22)36(38,39)40/h3-6,9-12,15-19,23H,7-8,13-14,20H2,1-2H3,(H,42,44)
InChIKeyNSJBLMBLDFTDGT-UHFFFAOYSA-N
XLogP9.12
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide (CID 25030847) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide is COc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(N(C)C2CC2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The InChIKey is NSJBLMBLDFTDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF3N3O4/c1-43(23-7-8-23)35(13-14-35)20-46-33-19-30-27(18-32(33)45-2)31(12-15-41-30)47-24-9-10-25-21(16-24)4-3-5-26(25)34(44)42-22-6-11-29(37)28(17-22)36(38,39)40/h3-6,9-12,15-19,23H,7-8,13-14,20H2,1-2H3,(H,42,44).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 662.11 g/mol, XLogP of 9.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-[cyclopropyl(methyl)amino]cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 25030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).