N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C38H36F6N4O2 — CID 44535429

IUPACN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cc(F)c(F)c(F)c2)nc(=O)c2ccccc21
InChIInChI=1S/C38H36F6N4O2/c1-3-46(4-2)19-20-47(23-25-9-12-27(13-10-25)28-14-16-29(17-15-28)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)18-11-26-21-31(39)36(41)32(40)22-26/h5-10,12-17,21-22H,3-4,11,18-20,23-24H2,1-2H3
InChIKeySJAKUUXLZCPYDX-UHFFFAOYSA-N
MW694.72 g/mol
LogP7.66
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535429) has the molecular formula C38H36F6N4O2 and a molecular weight of 694.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44535429
Molecular FormulaC38H36F6N4O2
Molecular Weight694.72 g/mol
Exact Mass694.27
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cc(F)c(F)c(F)c2)nc(=O)c2ccccc21
InChIInChI=1S/C38H36F6N4O2/c1-3-46(4-2)19-20-47(23-25-9-12-27(13-10-25)28-14-16-29(17-15-28)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)18-11-26-21-31(39)36(41)32(40)22-26/h5-10,12-17,21-22H,3-4,11,18-20,23-24H2,1-2H3
InChIKeySJAKUUXLZCPYDX-UHFFFAOYSA-N
XLogP7.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535429) is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cc(F)c(F)c(F)c2)nc(=O)c2ccccc21.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is SJAKUUXLZCPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N4O2/c1-3-46(4-2)19-20-47(23-25-9-12-27(13-10-25)28-14-16-29(17-15-28)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)18-11-26-21-31(39)36(41)32(40)22-26/h5-10,12-17,21-22H,3-4,11,18-20,23-24H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 694.72 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(3,4,5-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).