N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide

C33H34F3N5O5 — CID 126737788

IUPACN-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N5O5/c1-4-31(42)38-20-11-14-41(15-12-20)27-9-8-22(17-25(27)33(34,35)36)40-32(43)39-21-6-5-7-23(16-21)46-28-10-13-37-26-19-30(45-3)29(44-2)18-24(26)28/h5-10,13,16-20H,4,11-12,14-15H2,1-3H3,(H,38,42)(H2,39,40,43)
InChIKeyCUYQTASAHYREOD-UHFFFAOYSA-N
MW637.66 g/mol
LogP7.20
Rot. Bonds9

About N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide

N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide (PubChem CID 126737788) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
PubChem CID126737788
Molecular FormulaC33H34F3N5O5
Molecular Weight637.66 g/mol
Exact Mass637.25
IUPAC NameN-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
SMILESCCC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N5O5/c1-4-31(42)38-20-11-14-41(15-12-20)27-9-8-22(17-25(27)33(34,35)36)40-32(43)39-21-6-5-7-23(16-21)46-28-10-13-37-26-19-30(45-3)29(44-2)18-24(26)28/h5-10,13,16-20H,4,11-12,14-15H2,1-3H3,(H,38,42)(H2,39,40,43)
InChIKeyCUYQTASAHYREOD-UHFFFAOYSA-N
XLogP7.20
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
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-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea
CID 126737879
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-(2,3-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11270888

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide (CID 126737788) is N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide is CCC(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide?
The InChIKey is CUYQTASAHYREOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-4-31(42)38-20-11-14-41(15-12-20)27-9-8-22(17-25(27)33(34,35)36)40-32(43)39-21-6-5-7-23(16-21)46-28-10-13-37-26-19-30(45-3)29(44-2)18-24(26)28/h5-10,13,16-20H,4,11-12,14-15H2,1-3H3,(H,38,42)(H2,39,40,43).
What are the key properties of N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide?
N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide has a molecular weight of 637.66 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 126737788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).