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

C36H31ClF3N3O4 — CID 67276484

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(NCC2CC2)CC1
InChIInChI=1S/C36H31ClF3N3O4/c1-45-32-17-27-30(18-33(32)46-20-35(12-13-35)42-19-21-5-6-21)41-14-11-31(27)47-24-8-9-25-22(15-24)3-2-4-26(25)34(44)43-23-7-10-29(37)28(16-23)36(38,39)40/h2-4,7-11,14-18,21,42H,5-6,12-13,19-20H2,1H3,(H,43,44)
InChIKeyFWOXWVRJURYJAC-UHFFFAOYSA-N
MW662.11 g/mol
LogP9.02
Rot. Bonds11

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 67276484) 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-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
PubChem CID67276484
Molecular FormulaC36H31ClF3N3O4
Molecular Weight662.11 g/mol
Exact Mass661.20
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide
SMILESCOc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(NCC2CC2)CC1
InChIInChI=1S/C36H31ClF3N3O4/c1-45-32-17-27-30(18-33(32)46-20-35(12-13-35)42-19-21-5-6-21)41-14-11-31(27)47-24-8-9-25-22(15-24)3-2-4-26(25)34(44)43-23-7-10-29(37)28(16-23)36(38,39)40/h2-4,7-11,14-18,21,42H,5-6,12-13,19-20H2,1H3,(H,43,44)
InChIKeyFWOXWVRJURYJAC-UHFFFAOYSA-N
XLogP9.02
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 59.02
H-Bond Donors ≤ 52
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-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide (CID 67276484) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide is COc1cc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cccc4c3)ccnc2cc1OCC1(NCC2CC2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
The InChIKey is FWOXWVRJURYJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClF3N3O4/c1-45-32-17-27-30(18-33(32)46-20-35(12-13-35)42-19-21-5-6-21)41-14-11-31(27)47-24-8-9-25-22(15-24)3-2-4-26(25)34(44)43-23-7-10-29(37)28(16-23)36(38,39)40/h2-4,7-11,14-18,21,42H,5-6,12-13,19-20H2,1H3,(H,43,44).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[7-[[1-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 662.11 g/mol, XLogP of 9.02, 11 rotatable bonds, 2 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-(cyclopropylmethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 67276484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).