2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide

C42H41Cl2F4N5O5 — CID 11513447

IUPAC2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41Cl2F4N5O5/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54)/t37-/m1/s1
InChIKeyVZHCKGWSXWXAGU-DIPNUNPCSA-N
MW842.72 g/mol
LogP7.44
Rot. Bonds15

About 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide

2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide (PubChem CID 11513447) has the molecular formula C42H41Cl2F4N5O5 and a molecular weight of 842.72 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide
PubChem CID11513447
Molecular FormulaC42H41Cl2F4N5O5
Molecular Weight842.72 g/mol
Exact Mass841.24
IUPAC Name2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C42H41Cl2F4N5O5/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54)/t37-/m1/s1
InChIKeyVZHCKGWSXWXAGU-DIPNUNPCSA-N
XLogP7.44
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide (CID 11513447) is 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide is CCOc1ccc(-n2c([C@@H](CCNC(=O)Cc3ccc(Cl)c(Cl)c3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide?
The InChIKey is VZHCKGWSXWXAGU-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H41Cl2F4N5O5/c1-2-58-30-11-9-29(10-12-30)53-40(50-36-6-4-3-5-31(36)41(53)56)37(15-16-49-38(54)25-27-8-14-33(43)34(44)23-27)52(18-17-51-19-21-57-22-20-51)39(55)26-28-7-13-32(35(45)24-28)42(46,47)48/h3-14,23-24,37H,2,15-22,25-26H2,1H3,(H,49,54)/t37-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide?
2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide has a molecular weight of 842.72 g/mol, XLogP of 7.44, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(3R)-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(2-morpholin-4-ylethyl)amino]propyl]acetamide is sourced from PubChem (CID 11513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).