2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C39H39F5N4O2 — CID 44535626

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)NC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C39H39F5N4O2/c1-25(2)46-38(3,4)24-47(22-26-12-14-27(15-13-26)28-16-19-30(20-17-28)39(42,43)44)35(49)23-48-33-11-6-5-9-31(33)37(50)45-34(48)21-18-29-8-7-10-32(40)36(29)41/h5-17,19-20,25,46H,18,21-24H2,1-4H3
InChIKeyUVUHDBSVTKUVJF-UHFFFAOYSA-N
MW690.76 g/mol
LogP7.95
Rot. Bonds12

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535626) has the molecular formula C39H39F5N4O2 and a molecular weight of 690.76 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44535626
Molecular FormulaC39H39F5N4O2
Molecular Weight690.76 g/mol
Exact Mass690.30
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)NC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C39H39F5N4O2/c1-25(2)46-38(3,4)24-47(22-26-12-14-27(15-13-26)28-16-19-30(20-17-28)39(42,43)44)35(49)23-48-33-11-6-5-9-31(33)37(50)45-34(48)21-18-29-8-7-10-32(40)36(29)41/h5-17,19-20,25,46H,18,21-24H2,1-4H3
InChIKeyUVUHDBSVTKUVJF-UHFFFAOYSA-N
XLogP7.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535626) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC(C)NC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is UVUHDBSVTKUVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F5N4O2/c1-25(2)46-38(3,4)24-47(22-26-12-14-27(15-13-26)28-16-19-30(20-17-28)39(42,43)44)35(49)23-48-33-11-6-5-9-31(33)37(50)45-34(48)21-18-29-8-7-10-32(40)36(29)41/h5-17,19-20,25,46H,18,21-24H2,1-4H3.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 690.76 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[2-methyl-2-(propan-2-ylamino)propyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).