2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H40ClF3N4O2 — CID 58788237

IUPAC2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(Cl)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C37H40ClF3N4O2/c1-3-43(4-2)22-23-44(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(46)25-45-33-7-5-6-32(33)36(47)42-34(45)21-12-26-10-19-31(38)20-11-26/h8-11,13-20H,3-7,12,21-25H2,1-2H3
InChIKeyBWDOCNXUQNGTDL-UHFFFAOYSA-N
MW665.20 g/mol
LogP7.23
Rot. Bonds13

About 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58788237) has the molecular formula C37H40ClF3N4O2 and a molecular weight of 665.20 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID58788237
Molecular FormulaC37H40ClF3N4O2
Molecular Weight665.20 g/mol
Exact Mass664.28
IUPAC Name2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(Cl)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C37H40ClF3N4O2/c1-3-43(4-2)22-23-44(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(46)25-45-33-7-5-6-32(33)36(47)42-34(45)21-12-26-10-19-31(38)20-11-26/h8-11,13-20H,3-7,12,21-25H2,1-2H3
InChIKeyBWDOCNXUQNGTDL-UHFFFAOYSA-N
XLogP7.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.20
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-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-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58788237) is 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(Cl)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is BWDOCNXUQNGTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N4O2/c1-3-43(4-2)22-23-44(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(46)25-45-33-7-5-6-32(33)36(47)42-34(45)21-12-26-10-19-31(38)20-11-26/h8-11,13-20H,3-7,12,21-25H2,1-2H3.
What are the key properties of 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 665.20 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58788237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).