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

C34H28F6N4O3 — CID 46883297

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H28F6N4O3/c1-3-47-27-12-10-26(11-13-27)44-31(42-29-9-5-4-8-28(29)32(44)46)21(2)43(20-22-7-6-14-41-19-22)30(45)17-23-15-24(33(35,36)37)18-25(16-23)34(38,39)40/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1
InChIKeyBHIMXMNPLZLBIP-OAQYLSRUSA-N
MW654.61 g/mol
LogP7.55
Rot. Bonds9

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883297) has the molecular formula C34H28F6N4O3 and a molecular weight of 654.61 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883297
Molecular FormulaC34H28F6N4O3
Molecular Weight654.61 g/mol
Exact Mass654.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H28F6N4O3/c1-3-47-27-12-10-26(11-13-27)44-31(42-29-9-5-4-8-28(29)32(44)46)21(2)43(20-22-7-6-14-41-19-22)30(45)17-23-15-24(33(35,36)37)18-25(16-23)34(38,39)40/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1
InChIKeyBHIMXMNPLZLBIP-OAQYLSRUSA-N
XLogP7.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (CID 46883297) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BHIMXMNPLZLBIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H28F6N4O3/c1-3-47-27-12-10-26(11-13-27)44-31(42-29-9-5-4-8-28(29)32(44)46)21(2)43(20-22-7-6-14-41-19-22)30(45)17-23-15-24(33(35,36)37)18-25(16-23)34(38,39)40/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 654.61 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).