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

C38H40F6N4O3 — CID 87438717

IUPACN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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(OC(F)(F)F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C38H40F6N4O3/c1-3-46(4-2)22-23-47(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(49)25-48-33-7-5-6-32(33)36(50)45-34(48)21-12-26-10-19-31(20-11-26)51-38(42,43)44/h8-11,13-20H,3-7,12,21-25H2,1-2H3
InChIKeyKJUUFEJAPLIDOX-UHFFFAOYSA-N
MW714.75 g/mol
LogP7.47
Rot. Bonds14

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

N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 87438717) has the molecular formula C38H40F6N4O3 and a molecular weight of 714.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID87438717
Molecular FormulaC38H40F6N4O3
Molecular Weight714.75 g/mol
Exact Mass714.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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(OC(F)(F)F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C38H40F6N4O3/c1-3-46(4-2)22-23-47(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(49)25-48-33-7-5-6-32(33)36(50)45-34(48)21-12-26-10-19-31(20-11-26)51-38(42,43)44/h8-11,13-20H,3-7,12,21-25H2,1-2H3
InChIKeyKJUUFEJAPLIDOX-UHFFFAOYSA-N
XLogP7.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 87438717) is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-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(OC(F)(F)F)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is KJUUFEJAPLIDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N4O3/c1-3-46(4-2)22-23-47(24-27-8-13-28(14-9-27)29-15-17-30(18-16-29)37(39,40)41)35(49)25-48-33-7-5-6-32(33)36(50)45-34(48)21-12-26-10-19-31(20-11-26)51-38(42,43)44/h8-11,13-20H,3-7,12,21-25H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 714.75 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 87438717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).