N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

C39H46F4N6O4 — CID 11571290

IUPACN-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)CN(C)C)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H46F4N6O4/c1-5-53-29-15-13-28(14-16-29)49-37(45-33-11-7-6-10-30(33)38(49)52)34(18-20-44-35(50)25-46(2)3)48(22-19-27-9-8-21-47(27)4)36(51)24-26-12-17-31(32(40)23-26)39(41,42)43/h6-7,10-17,23,27,34H,5,8-9,18-22,24-25H2,1-4H3,(H,44,50)
InChIKeyCTXIHZQNQUHAEO-UHFFFAOYSA-N
MW738.83 g/mol
LogP5.61
Rot. Bonds15

About N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 11571290) has the molecular formula C39H46F4N6O4 and a molecular weight of 738.83 g/mol. Its IUPAC name is N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
PubChem CID11571290
Molecular FormulaC39H46F4N6O4
Molecular Weight738.83 g/mol
Exact Mass738.35
IUPAC NameN-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)CN(C)C)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H46F4N6O4/c1-5-53-29-15-13-28(14-16-29)49-37(45-33-11-7-6-10-30(33)38(49)52)34(18-20-44-35(50)25-46(2)3)48(22-19-27-9-8-21-47(27)4)36(51)24-26-12-17-31(32(40)23-26)39(41,42)43/h6-7,10-17,23,27,34H,5,8-9,18-22,24-25H2,1-4H3,(H,44,50)
InChIKeyCTXIHZQNQUHAEO-UHFFFAOYSA-N
XLogP5.61
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The IUPAC name of N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 11571290) is N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The canonical SMILES for N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CCOc1ccc(-n2c(C(CCNC(=O)CN(C)C)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The InChIKey is CTXIHZQNQUHAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4N6O4/c1-5-53-29-15-13-28(14-16-29)49-37(45-33-11-7-6-10-30(33)38(49)52)34(18-20-44-35(50)25-46(2)3)48(22-19-27-9-8-21-47(27)4)36(51)24-26-12-17-31(32(40)23-26)39(41,42)43/h6-7,10-17,23,27,34H,5,8-9,18-22,24-25H2,1-4H3,(H,44,50).
What are the key properties of N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 738.83 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 11571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).