3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide

C35H33F2N3O5 — CID 67536889

IUPAC3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
SMILESNC(=O)c1cccc(C(F)(F)COc2ccc(CCNC[C@@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C35H33F2N3O5/c36-35(37,26-8-4-7-25(19-26)34(38)43)22-45-27-11-9-23(10-12-27)17-18-39-20-30(41)28-13-15-31(33-29(28)14-16-32(42)40-33)44-21-24-5-2-1-3-6-24/h1-16,19,30,39,41H,17-18,20-22H2,(H2,38,43)(H,40,42)/t30-/m1/s1
InChIKeyQMACPHHOLCIAHI-SSEXGKCCSA-N
MW613.66 g/mol
LogP5.24
Rot. Bonds14

About 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide

3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide (PubChem CID 67536889) has the molecular formula C35H33F2N3O5 and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
PubChem CID67536889
Molecular FormulaC35H33F2N3O5
Molecular Weight613.66 g/mol
Exact Mass613.24
IUPAC Name3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
SMILESNC(=O)c1cccc(C(F)(F)COc2ccc(CCNC[C@@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)c1
InChIInChI=1S/C35H33F2N3O5/c36-35(37,26-8-4-7-25(19-26)34(38)43)22-45-27-11-9-23(10-12-27)17-18-39-20-30(41)28-13-15-31(33-29(28)14-16-32(42)40-33)44-21-24-5-2-1-3-6-24/h1-16,19,30,39,41H,17-18,20-22H2,(H2,38,43)(H,40,42)/t30-/m1/s1
InChIKeyQMACPHHOLCIAHI-SSEXGKCCSA-N
XLogP5.24
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide 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 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The IUPAC name of 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide (CID 67536889) is 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide is NC(=O)c1cccc(C(F)(F)COc2ccc(CCNC[C@@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)cc2)c1.
What is the InChIKey of 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
The InChIKey is QMACPHHOLCIAHI-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H33F2N3O5/c36-35(37,26-8-4-7-25(19-26)34(38)43)22-45-27-11-9-23(10-12-27)17-18-39-20-30(41)28-13-15-31(33-29(28)14-16-32(42)40-33)44-21-24-5-2-1-3-6-24/h1-16,19,30,39,41H,17-18,20-22H2,(H2,38,43)(H,40,42)/t30-/m1/s1.
What are the key properties of 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide?
3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide has a molecular weight of 613.66 g/mol, XLogP of 5.24, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide is sourced from PubChem (CID 67536889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).