1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal

C40H47F3N6O6 — CID 145278907

IUPAC1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
SMILESC#CC=O.C=CC=O.CCNC.CNC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N5O4.C3H9N.C3H4O.C3H2O/c1-35-19-10-13-39(14-11-19)26-8-7-21(16-24(26)31(32,33)34)38-30(40)37-20-5-4-6-22(15-20)43-27-9-12-36-25-18-29(42-3)28(41-2)17-23(25)27;1-3-4-2;2*1-2-3-4/h4-9,12,15-19,35H,10-11,13-14H2,1-3H3,(H2,37,38,40);4H,3H2,1-2H3;2-3H,1H2;1,3H
InChIKeyUWCXNYFHFQAFKD-UHFFFAOYSA-N
MW764.85 g/mol
LogP7.31
Rot. Bonds10

About 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal

1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal (PubChem CID 145278907) has the molecular formula C40H47F3N6O6 and a molecular weight of 764.85 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
PubChem CID145278907
Molecular FormulaC40H47F3N6O6
Molecular Weight764.85 g/mol
Exact Mass764.35
IUPAC Name1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
SMILESC#CC=O.C=CC=O.CCNC.CNC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N5O4.C3H9N.C3H4O.C3H2O/c1-35-19-10-13-39(14-11-19)26-8-7-21(16-24(26)31(32,33)34)38-30(40)37-20-5-4-6-22(15-20)43-27-9-12-36-25-18-29(42-3)28(41-2)17-23(25)27;1-3-4-2;2*1-2-3-4/h4-9,12,15-19,35H,10-11,13-14H2,1-3H3,(H2,37,38,40);4H,3H2,1-2H3;2-3H,1H2;1,3H
InChIKeyUWCXNYFHFQAFKD-UHFFFAOYSA-N
XLogP7.31
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
CID 126737788
(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
CID 145278952
1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 126738320
N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
CID 126738306
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
CID 145278908
N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
CID 141473668
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 11376060
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal?
The IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal (CID 145278907) is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal is C#CC=O.C=CC=O.CCNC.CNC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal?
The InChIKey is UWCXNYFHFQAFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4.C3H9N.C3H4O.C3H2O/c1-35-19-10-13-39(14-11-19)26-8-7-21(16-24(26)31(32,33)34)38-30(40)37-20-5-4-6-22(15-20)43-27-9-12-36-25-18-29(42-3)28(41-2)17-23(25)27;1-3-4-2;2*1-2-3-4/h4-9,12,15-19,35H,10-11,13-14H2,1-3H3,(H2,37,38,40);4H,3H2,1-2H3;2-3H,1H2;1,3H.
What are the key properties of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal?
1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal has a molecular weight of 764.85 g/mol, XLogP of 7.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal is sourced from PubChem (CID 145278907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).