1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

C37H38F3N5O6 — CID 126738320

IUPAC1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)C3(C(=O)Nc4cccc(Oc5ccnc6cc(OC)c(OC)cc56)c4)CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H38F3N5O6/c1-4-33(46)42-22-11-16-45(17-12-22)29-9-8-24(19-27(29)37(38,39)40)44-35(48)36(13-14-36)34(47)43-23-6-5-7-25(18-23)51-30-10-15-41-28-21-32(50-3)31(49-2)20-26(28)30/h5-10,15,18-22H,4,11-14,16-17H2,1-3H3,(H,42,46)(H,43,47)(H,44,48)
InChIKeyNUZOHCUWVOWXRV-UHFFFAOYSA-N
MW705.73 g/mol
LogP6.92
Rot. Bonds11

About 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide

1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 126738320) has the molecular formula C37H38F3N5O6 and a molecular weight of 705.73 g/mol. Its IUPAC name is 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID126738320
Molecular FormulaC37H38F3N5O6
Molecular Weight705.73 g/mol
Exact Mass705.28
IUPAC Name1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)C3(C(=O)Nc4cccc(Oc5ccnc6cc(OC)c(OC)cc56)c4)CC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H38F3N5O6/c1-4-33(46)42-22-11-16-45(17-12-22)29-9-8-24(19-27(29)37(38,39)40)44-35(48)36(13-14-36)34(47)43-23-6-5-7-25(18-23)51-30-10-15-41-28-21-32(50-3)31(49-2)20-26(28)30/h5-10,15,18-22H,4,11-14,16-17H2,1-3H3,(H,42,46)(H,43,47)(H,44,48)
InChIKeyNUZOHCUWVOWXRV-UHFFFAOYSA-N
XLogP6.92
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[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
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-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
CID 126738306
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
1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172509919
ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
CID 172509939
tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
CID 172510408
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 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) is 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is CCC(=O)NC1CCN(c2ccc(NC(=O)C3(C(=O)Nc4cccc(Oc5ccnc6cc(OC)c(OC)cc56)c4)CC3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is NUZOHCUWVOWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O6/c1-4-33(46)42-22-11-16-45(17-12-22)29-9-8-24(19-27(29)37(38,39)40)44-35(48)36(13-14-36)34(47)43-23-6-5-7-25(18-23)51-30-10-15-41-28-21-32(50-3)31(49-2)20-26(28)30/h5-10,15,18-22H,4,11-14,16-17H2,1-3H3,(H,42,46)(H,43,47)(H,44,48).
What are the key properties of 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide?
1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 705.73 g/mol, XLogP of 6.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 126738320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).