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

C34H36F3N5O5 — CID 122173995

IUPACN-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide
SMILESCCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4cnc5cc(OC)c(OC)cc5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H36F3N5O5/c1-4-32(43)39-19-21-10-12-42(13-11-21)29-9-8-24(17-27(29)34(35,36)37)41-33(44)40-23-6-5-7-25(16-23)47-26-14-22-15-30(45-2)31(46-3)18-28(22)38-20-26/h5-9,14-18,20-21H,4,10-13,19H2,1-3H3,(H,39,43)(H2,40,41,44)
InChIKeyQNWLWBMZIXFBPZ-UHFFFAOYSA-N
MW651.69 g/mol
LogP7.45
Rot. Bonds10

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

N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide (PubChem CID 122173995) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide
PubChem CID122173995
Molecular FormulaC34H36F3N5O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC NameN-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide
SMILESCCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4cnc5cc(OC)c(OC)cc5c4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H36F3N5O5/c1-4-32(43)39-19-21-10-12-42(13-11-21)29-9-8-24(17-27(29)34(35,36)37)41-33(44)40-23-6-5-7-25(16-23)47-26-14-22-15-30(45-2)31(46-3)18-28(22)38-20-26/h5-9,14-18,20-21H,4,10-13,19H2,1-3H3,(H,39,43)(H2,40,41,44)
InChIKeyQNWLWBMZIXFBPZ-UHFFFAOYSA-N
XLogP7.45
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide (CID 122173995) is N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide is CCC(=O)NCC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4cnc5cc(OC)c(OC)cc5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is QNWLWBMZIXFBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O5/c1-4-32(43)39-19-21-10-12-42(13-11-21)29-9-8-24(17-27(29)34(35,36)37)41-33(44)40-23-6-5-7-25(16-23)47-26-14-22-15-30(45-2)31(46-3)18-28(22)38-20-26/h5-9,14-18,20-21H,4,10-13,19H2,1-3H3,(H,39,43)(H2,40,41,44).
What are the key properties of N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide?
N-[[1-[4-[[3-(6,7-dimethoxyquinolin-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 651.69 g/mol, XLogP of 7.45, 10 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-3-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122173995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).