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

C33H29F3N4O3 — CID 46883292

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29F3N4O3/c1-3-43-27-15-13-26(14-16-27)40-31(38-29-12-5-4-11-28(29)32(40)42)22(2)39(21-24-9-7-17-37-20-24)30(41)19-23-8-6-10-25(18-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1
InChIKeySYMQDIKKGNQRQD-JOCHJYFZSA-N
MW586.61 g/mol
LogP6.53
Rot. Bonds9

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

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 46883292) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID46883292
Molecular FormulaC33H29F3N4O3
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C33H29F3N4O3/c1-3-43-27-15-13-26(14-16-27)40-31(38-29-12-5-4-11-28(29)32(40)42)22(2)39(21-24-9-7-17-37-20-24)30(41)19-23-8-6-10-25(18-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1
InChIKeySYMQDIKKGNQRQD-JOCHJYFZSA-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

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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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide (CID 46883292) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SYMQDIKKGNQRQD-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-3-43-27-15-13-26(14-16-27)40-31(38-29-12-5-4-11-28(29)32(40)42)22(2)39(21-24-9-7-17-37-20-24)30(41)19-23-8-6-10-25(18-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(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-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46883292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).