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

C30H27F3N6O3 — CID 46883289

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cn3cnc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H27F3N6O3/c1-3-42-23-12-10-22(11-13-23)39-28(36-25-9-5-4-8-24(25)29(39)41)20(2)38(16-21-7-6-14-34-15-21)27(40)18-37-17-26(35-19-37)30(31,32)33/h4-15,17,19-20H,3,16,18H2,1-2H3/t20-/m1/s1
InChIKeyNPGXLLTWWYCRON-HXUWFJFHSA-N
MW576.58 g/mol
LogP5.18
Rot. Bonds9

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

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide (PubChem CID 46883289) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide
PubChem CID46883289
Molecular FormulaC30H27F3N6O3
Molecular Weight576.58 g/mol
Exact Mass576.21
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cn3cnc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H27F3N6O3/c1-3-42-23-12-10-22(11-13-23)39-28(36-25-9-5-4-8-24(25)29(39)41)20(2)38(16-21-7-6-14-34-15-21)27(40)18-37-17-26(35-19-37)30(31,32)33/h4-15,17,19-20H,3,16,18H2,1-2H3/t20-/m1/s1
InChIKeyNPGXLLTWWYCRON-HXUWFJFHSA-N
XLogP5.18
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 118167692
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CID 24957182
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CID 58548350
CID 58548350
CID 9938965
CID 9938965
CID 22040937
CID 22040937
CID 45784923
CID 45784923
CID 57340657
CID 57340657
CID 46883308
CID 46883308
CID 57340658
CID 57340658
CID 44455870
CID 44455870
CID 44578686
CID 44578686
CID 44578727
CID 44578727

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-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide (CID 46883289) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cn3cnc(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-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The InChIKey is NPGXLLTWWYCRON-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-3-42-23-12-10-22(11-13-23)39-28(36-25-9-5-4-8-24(25)29(39)41)20(2)38(16-21-7-6-14-34-15-21)27(40)18-37-17-26(35-19-37)30(31,32)33/h4-15,17,19-20H,3,16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide has a molecular weight of 576.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 46883289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).