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

C35H39F4N5O3 — CID 11498357

IUPACN-[3-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(CCN)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C35H39F4N5O3/c1-3-47-26-13-11-25(12-14-26)44-33(41-30-9-5-4-8-27(30)34(44)46)31(16-18-40)43(20-17-24-7-6-19-42(24)2)32(45)22-23-10-15-28(29(36)21-23)35(37,38)39/h4-5,8-15,21,24,31H,3,6-7,16-20,22,40H2,1-2H3
InChIKeyWUQKEAIFJHYAIT-UHFFFAOYSA-N
MW653.72 g/mol
LogP5.89
Rot. Bonds12

About N-[3-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-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 11498357) has the molecular formula C35H39F4N5O3 and a molecular weight of 653.72 g/mol. Its IUPAC name is N-[3-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-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 CID11498357
Molecular FormulaC35H39F4N5O3
Molecular Weight653.72 g/mol
Exact Mass653.30
IUPAC NameN-[3-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(CCN)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C35H39F4N5O3/c1-3-47-26-13-11-25(12-14-26)44-33(41-30-9-5-4-8-27(30)34(44)46)31(16-18-40)43(20-17-24-7-6-19-42(24)2)32(45)22-23-10-15-28(29(36)21-23)35(37,38)39/h4-5,8-15,21,24,31H,3,6-7,16-20,22,40H2,1-2H3
InChIKeyWUQKEAIFJHYAIT-UHFFFAOYSA-N
XLogP5.89
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-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-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 11498357) is N-[3-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-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-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(CCN)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-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 WUQKEAIFJHYAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N5O3/c1-3-47-26-13-11-25(12-14-26)44-33(41-30-9-5-4-8-27(30)34(44)46)31(16-18-40)43(20-17-24-7-6-19-42(24)2)32(45)22-23-10-15-28(29(36)21-23)35(37,38)39/h4-5,8-15,21,24,31H,3,6-7,16-20,22,40H2,1-2H3.
What are the key properties of N-[3-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-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 653.72 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-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 11498357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).