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

C38H39F7N4O2 — CID 58788388

IUPACN-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(F)cc2C(F)(F)F)nc(=O)c2c1CCC2
InChIInChI=1S/C38H39F7N4O2/c1-3-47(4-2)20-21-48(23-25-8-10-26(11-9-25)27-12-16-29(17-13-27)37(40,41)42)35(50)24-49-33-7-5-6-31(33)36(51)46-34(49)19-15-28-14-18-30(39)22-32(28)38(43,44)45/h8-14,16-18,22H,3-7,15,19-21,23-24H2,1-2H3
InChIKeyQQLZVFREEXINKN-UHFFFAOYSA-N
MW716.74 g/mol
LogP7.73
Rot. Bonds13

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

N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58788388) has the molecular formula C38H39F7N4O2 and a molecular weight of 716.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID58788388
Molecular FormulaC38H39F7N4O2
Molecular Weight716.74 g/mol
Exact Mass716.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2ccc(F)cc2C(F)(F)F)nc(=O)c2c1CCC2
InChIInChI=1S/C38H39F7N4O2/c1-3-47(4-2)20-21-48(23-25-8-10-26(11-9-25)27-12-16-29(17-13-27)37(40,41)42)35(50)24-49-33-7-5-6-31(33)36(51)46-34(49)19-15-28-14-18-30(39)22-32(28)38(43,44)45/h8-14,16-18,22H,3-7,15,19-21,23-24H2,1-2H3
InChIKeyQQLZVFREEXINKN-UHFFFAOYSA-N
XLogP7.73
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58788388) is N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-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(CCc2ccc(F)cc2C(F)(F)F)nc(=O)c2c1CCC2.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is QQLZVFREEXINKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F7N4O2/c1-3-47(4-2)20-21-48(23-25-8-10-26(11-9-25)27-12-16-29(17-13-27)37(40,41)42)35(50)24-49-33-7-5-6-31(33)36(51)46-34(49)19-15-28-14-18-30(39)22-32(28)38(43,44)45/h8-14,16-18,22H,3-7,15,19-21,23-24H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 716.74 g/mol, XLogP of 7.73, 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-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58788388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).