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

C36H35F4N5O3 — CID 11621654

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H35F4N5O3/c1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3
InChIKeyGQYJLIDROOMIFQ-UHFFFAOYSA-N
MW661.70 g/mol
LogP6.30
Rot. Bonds13

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 11621654) has the molecular formula C36H35F4N5O3 and a molecular weight of 661.70 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-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID11621654
Molecular FormulaC36H35F4N5O3
Molecular Weight661.70 g/mol
Exact Mass661.27
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C36H35F4N5O3/c1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3
InChIKeyGQYJLIDROOMIFQ-UHFFFAOYSA-N
XLogP6.30
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 57340657
(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
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CID 71563398
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-N-(Pyridin-3-Yl)-2-(Trifluoromethyl)benzamide
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6-[3-(Pyridin-2-Yl)-2-(Trifluoromethyl)phenoxy]-1-(2,4,6-Trifluorobenzyl)quinazolin-4(1h)-One
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(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

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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)acetamide (CID 11621654) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNC)N(CCc3ccncc3)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-pyridin-4-ylethyl)acetamide?
The InChIKey is GQYJLIDROOMIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N5O3/c1-3-48-27-11-9-26(10-12-27)45-34(43-31-7-5-4-6-28(31)35(45)47)32(16-18-41-2)44(21-17-24-14-19-42-20-15-24)33(46)23-25-8-13-29(30(37)22-25)36(38,39)40/h4-15,19-20,22,32,41H,3,16-18,21,23H2,1-2H3.
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-pyridin-4-ylethyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 661.70 g/mol, XLogP of 6.30, 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-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 11621654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).