N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

C33H29F3N4O3 — CID 10167277

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3
InChIKeyBIGFWEQSIPWGGT-UHFFFAOYSA-N
MW586.61 g/mol
LogP6.53
Rot. Bonds9

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 10167277) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID10167277
Molecular FormulaC33H29F3N4O3
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3
InChIKeyBIGFWEQSIPWGGT-UHFFFAOYSA-N
XLogP6.53
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

Amg-487
CID 24957182
Unii-FN2hyi3FM5
CID 9938965
AMG-487 metabolite M2
CID 11757854
Nbi-74330
CID 45784923
(R)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-(4-oxo-3-(4-(2,2,2-trifluoroethoxy)phenyl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)acetamide
CID 45101529
(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
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 46883311
2-[2-[3-(4-Methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pyridin-4-ylisoindole-1,3-dione
CID 49821503
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 10167277) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BIGFWEQSIPWGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 586.61 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10167277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).