N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide

C111H123F12N17O13S — CID 159754900

IUPACN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
SMILESCCOc1ccc(-n2c(C(CCN)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)Cc3ccccc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H43F4N5O6S.C35H41F4N7O4.C35H39F4N5O3/c1-2-56-32-15-13-31(14-16-32)50-39(47-36-11-7-6-10-33(36)40(50)52)37(18-19-46-57(53,54)28-29-8-4-3-5-9-29)49(21-20-48-22-24-55-25-23-48)38(51)27-30-12-17-34(35(42)26-30)41(43,44)45;1-4-50-24-12-10-23(11-13-24)46-32(43-29-8-6-5-7-25(29)34(46)49)30(15-16-42-33(48)28(41)21-40)45(18-17-44(2)3)31(47)20-22-9-14-26(27(36)19-22)35(37,38)39;1-2-47-26-13-11-25(12-14-26)44-33(41-30-9-4-3-8-27(30)34(44)46)31(16-17-40)43(21-7-20-42-18-5-6-19-42)32(45)23-24-10-15-28(29(36)22-24)35(37,38)39/h3-17,26,37,46H,2,18-25,27-28H2,1H3;5-14,19,28,30H,4,15-18,20-21,40-41H2,1-3H3,(H,42,48);3-4,8-15,22,31H,2,5-7,16-21,23,40H2,1H3/t;28-,30?;/m.0./s1
InChIKeyNEDBNTLTJWCWOO-GYYUZXTESA-N
MW2163.35 g/mol
LogP15.19
Rot. Bonds44

About N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide

N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide (PubChem CID 159754900) has the molecular formula C111H123F12N17O13S and a molecular weight of 2163.35 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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide.

Molecular Properties

Compound NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
PubChem CID159754900
Molecular FormulaC111H123F12N17O13S
Molecular Weight2163.35 g/mol
Exact Mass2161.90
IUPAC NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide
SMILESCCOc1ccc(-n2c(C(CCN)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)Cc3ccccc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H43F4N5O6S.C35H41F4N7O4.C35H39F4N5O3/c1-2-56-32-15-13-31(14-16-32)50-39(47-36-11-7-6-10-33(36)40(50)52)37(18-19-46-57(53,54)28-29-8-4-3-5-9-29)49(21-20-48-22-24-55-25-23-48)38(51)27-30-12-17-34(35(42)26-30)41(43,44)45;1-4-50-24-12-10-23(11-13-24)46-32(43-29-8-6-5-7-25(29)34(46)49)30(15-16-42-33(48)28(41)21-40)45(18-17-44(2)3)31(47)20-22-9-14-26(27(36)19-22)35(37,38)39;1-2-47-26-13-11-25(12-14-26)44-33(41-30-9-4-3-8-27(30)34(44)46)31(16-17-40)43(21-7-20-42-18-5-6-19-42)32(45)23-24-10-15-28(29(36)22-24)35(37,38)39/h3-17,26,37,46H,2,18-25,27-28H2,1H3;5-14,19,28,30H,4,15-18,20-21,40-41H2,1-3H3,(H,42,48);3-4,8-15,22,31H,2,5-7,16-21,23,40H2,1H3/t;28-,30?;/m.0./s1
InChIKeyNEDBNTLTJWCWOO-GYYUZXTESA-N
XLogP15.19
TPSA365.57 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002163.35
LogP ≤ 515.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide with MolForge

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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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide?
The IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide (CID 159754900) is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide.
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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide?
The canonical SMILES for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide is CCOc1ccc(-n2c(C(CCN)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)Cc3ccccc3)N(CCN3CCOCC3)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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide?
The InChIKey is NEDBNTLTJWCWOO-GYYUZXTESA-N. The full InChI is InChI=1S/C41H43F4N5O6S.C35H41F4N7O4.C35H39F4N5O3/c1-2-56-32-15-13-31(14-16-32)50-39(47-36-11-7-6-10-33(36)40(50)52)37(18-19-46-57(53,54)28-29-8-4-3-5-9-29)49(21-20-48-22-24-55-25-23-48)38(51)27-30-12-17-34(35(42)26-30)41(43,44)45;1-4-50-24-12-10-23(11-13-24)46-32(43-29-8-6-5-7-25(29)34(46)49)30(15-16-42-33(48)28(41)21-40)45(18-17-44(2)3)31(47)20-22-9-14-26(27(36)19-22)35(37,38)39;1-2-47-26-13-11-25(12-14-26)44-33(41-30-9-4-3-8-27(30)34(44)46)31(16-17-40)43(21-7-20-42-18-5-6-19-42)32(45)23-24-10-15-28(29(36)22-24)35(37,38)39/h3-17,26,37,46H,2,18-25,27-28H2,1H3;5-14,19,28,30H,4,15-18,20-21,40-41H2,1-3H3,(H,42,48);3-4,8-15,22,31H,2,5-7,16-21,23,40H2,1H3/t;28-,30?;/m.0./s1.
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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide?
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide has a molecular weight of 2163.35 g/mol, XLogP of 15.19, 44 rotatable bonds, 5 hydrogen bond donors, and 25 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-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide is sourced from PubChem (CID 159754900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).