N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C37H36F4N6O4 — CID 11505813

IUPACN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C37H36F4N6O4/c1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41/h4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48)
InChIKeyQNTVJBCCEISYEE-UHFFFAOYSA-N
MW704.73 g/mol
LogP5.46
Rot. Bonds14

About N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11505813) has the molecular formula C37H36F4N6O4 and a molecular weight of 704.73 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11505813
Molecular FormulaC37H36F4N6O4
Molecular Weight704.73 g/mol
Exact Mass704.27
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C37H36F4N6O4/c1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41/h4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48)
InChIKeyQNTVJBCCEISYEE-UHFFFAOYSA-N
XLogP5.46
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

Amg-487
CID 24957182
Unii-FN2hyi3FM5
CID 9938965
Nbi-74330
CID 45784923
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-N-(Pyridin-3-Yl)-2-(Trifluoromethyl)benzamide
CID 71581439
6-[3-(Pyridin-2-Yl)-2-(Trifluoromethyl)phenoxy]-1-(2,4,6-Trifluorobenzyl)quinazolin-4(1h)-One
CID 71581440
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
N-(2-aminoethyl)-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 137648286
6-[3-(6-Methyl-3-pyridyl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76314427
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
rac-NBI-74330
CID 10167713

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11505813) is N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCN(C)CC(N)=O)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QNTVJBCCEISYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4N6O4/c1-3-51-27-13-11-26(12-14-27)47-35(44-31-9-5-4-8-28(31)36(47)50)32(16-18-45(2)23-33(42)48)46(22-25-7-6-17-43-21-25)34(49)20-24-10-15-29(30(38)19-24)37(39,40)41/h4-15,17,19,21,32H,3,16,18,20,22-23H2,1-2H3,(H2,42,48).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 704.73 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-methylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11505813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).