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

C36H41F4N5O3 — CID 11520316

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H41F4N5O3/c1-4-48-27-14-12-26(13-15-27)45-34(42-31-10-6-5-9-28(31)35(45)47)32(17-19-41-2)44(21-18-25-8-7-20-43(25)3)33(46)23-24-11-16-29(30(37)22-24)36(38,39)40/h5-6,9-16,22,25,32,41H,4,7-8,17-21,23H2,1-3H3
InChIKeyIQOSJNGNQLWDGF-UHFFFAOYSA-N
MW667.75 g/mol
LogP6.15
Rot. Bonds13

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 11520316) has the molecular formula C36H41F4N5O3 and a molecular weight of 667.75 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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
PubChem CID11520316
Molecular FormulaC36H41F4N5O3
Molecular Weight667.75 g/mol
Exact Mass667.31
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H41F4N5O3/c1-4-48-27-14-12-26(13-15-27)45-34(42-31-10-6-5-9-28(31)35(45)47)32(17-19-41-2)44(21-18-25-8-7-20-43(25)3)33(46)23-24-11-16-29(30(37)22-24)36(38,39)40/h5-6,9-16,22,25,32,41H,4,7-8,17-21,23H2,1-3H3
InChIKeyIQOSJNGNQLWDGF-UHFFFAOYSA-N
XLogP6.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 11520316) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CCOc1ccc(-n2c(C(CCNC)N(CCC3CCCN3C)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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The InChIKey is IQOSJNGNQLWDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N5O3/c1-4-48-27-14-12-26(13-15-27)45-34(42-31-10-6-5-9-28(31)35(45)47)32(17-19-41-2)44(21-18-25-8-7-20-43(25)3)33(46)23-24-11-16-29(30(37)22-24)36(38,39)40/h5-6,9-16,22,25,32,41H,4,7-8,17-21,23H2,1-3H3.
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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 667.75 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 11520316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).