N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C38H37F5N4O2 — CID 44535621

IUPACN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C38H37F5N4O2/c1-37(2,3)44-21-22-46(23-25-11-13-26(14-12-25)27-15-18-29(19-16-27)38(41,42)43)34(48)24-47-32-10-5-4-8-30(32)36(49)45-33(47)20-17-28-7-6-9-31(39)35(28)40/h4-16,18-19,44H,17,20-24H2,1-3H3
InChIKeySDQZNMNQGMPDGI-UHFFFAOYSA-N
MW676.73 g/mol
LogP7.56
Rot. Bonds11

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

N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535621) has the molecular formula C38H37F5N4O2 and a molecular weight of 676.73 g/mol. Its IUPAC name is N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44535621
Molecular FormulaC38H37F5N4O2
Molecular Weight676.73 g/mol
Exact Mass676.28
IUPAC NameN-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C38H37F5N4O2/c1-37(2,3)44-21-22-46(23-25-11-13-26(14-12-25)27-15-18-29(19-16-27)38(41,42)43)34(48)24-47-32-10-5-4-8-30(32)36(49)45-33(47)20-17-28-7-6-9-31(39)35(28)40/h4-16,18-19,44H,17,20-24H2,1-3H3
InChIKeySDQZNMNQGMPDGI-UHFFFAOYSA-N
XLogP7.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535621) is N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.
What is the InChIKey of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is SDQZNMNQGMPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F5N4O2/c1-37(2,3)44-21-22-46(23-25-11-13-26(14-12-25)27-15-18-29(19-16-27)38(41,42)43)34(48)24-47-32-10-5-4-8-30(32)36(49)45-33(47)20-17-28-7-6-9-31(39)35(28)40/h4-16,18-19,44H,17,20-24H2,1-3H3.
What are the key properties of N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 676.73 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).