N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide

C32H28F3N5O3 — CID 46883290

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cn3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H28F3N5O3/c1-3-43-26-14-12-25(13-15-26)40-30(38-28-9-5-4-8-27(28)31(40)42)21(2)39(20-22-7-6-16-36-18-22)29(41)17-24-11-10-23(19-37-24)32(33,34)35/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1
InChIKeyOWCOPWKKDLXFLV-OAQYLSRUSA-N
MW587.60 g/mol
LogP5.93
Rot. Bonds9

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 46883290) has the molecular formula C32H28F3N5O3 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID46883290
Molecular FormulaC32H28F3N5O3
Molecular Weight587.60 g/mol
Exact Mass587.21
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cn3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H28F3N5O3/c1-3-43-26-14-12-25(13-15-26)40-30(38-28-9-5-4-8-27(28)31(40)42)21(2)39(20-22-7-6-16-36-18-22)29(41)17-24-11-10-23(19-37-24)32(33,34)35/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1
InChIKeyOWCOPWKKDLXFLV-OAQYLSRUSA-N
XLogP5.93
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
2-(3,4-dichlorophenyl)-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]quinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 23401213
N-[1-[3-(4-ethoxyphenyl)-4-sulfanylidenequinazolin-2-yl]ethyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11664481
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 24957182
N-[(1R)-3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 58601611
ethyl 4-[benzyl-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 5161627
N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59058780
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4660417
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4590923
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)benzamide
CID 16755723
N-[1-[3-(4-formylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 153260652
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylfuran-2-carboxamide
CID 42721625

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide (CID 46883290) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cn3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is OWCOPWKKDLXFLV-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H28F3N5O3/c1-3-43-26-14-12-25(13-15-26)40-30(38-28-9-5-4-8-27(28)31(40)42)21(2)39(20-22-7-6-16-36-18-22)29(41)17-24-11-10-23(19-37-24)32(33,34)35/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 587.60 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 46883290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).