N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

C36H41F4N5O4 — CID 11513141

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H41F4N5O4/c1-3-49-27-12-10-26(11-13-27)45-34(42-31-8-5-4-7-28(31)35(45)47)32(15-16-41-2)44(18-6-17-43-19-21-48-22-20-43)33(46)24-25-9-14-29(30(37)23-25)36(38,39)40/h4-5,7-14,23,32,41H,3,6,15-22,24H2,1-2H3
InChIKeyJVAIDDIORWVLSO-UHFFFAOYSA-N
MW683.75 g/mol
LogP5.39
Rot. Bonds14

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 11513141) has the molecular formula C36H41F4N5O4 and a molecular weight of 683.75 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID11513141
Molecular FormulaC36H41F4N5O4
Molecular Weight683.75 g/mol
Exact Mass683.31
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H41F4N5O4/c1-3-49-27-12-10-26(11-13-27)45-34(42-31-8-5-4-7-28(31)35(45)47)32(15-16-41-2)44(18-6-17-43-19-21-48-22-20-43)33(46)24-25-9-14-29(30(37)23-25)36(38,39)40/h4-5,7-14,23,32,41H,3,6,15-22,24H2,1-2H3
InChIKeyJVAIDDIORWVLSO-UHFFFAOYSA-N
XLogP5.39
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 11513141) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is CCOc1ccc(-n2c(C(CCNC)N(CCCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is JVAIDDIORWVLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N5O4/c1-3-49-27-12-10-26(11-13-27)45-34(42-31-8-5-4-7-28(31)35(45)47)32(15-16-41-2)44(18-6-17-43-19-21-48-22-20-43)33(46)24-25-9-14-29(30(37)23-25)36(38,39)40/h4-5,7-14,23,32,41H,3,6,15-22,24H2,1-2H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 683.75 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 11513141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).