N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C36H38F4N4O2S — CID 54760223

IUPACN-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C1([2H])c2c(n(CC(=O)N(CCN(CC)CC)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3/i5D2,6D2,7D2
InChIKeyWDPFJWLDPVQCAJ-IPSWUHLQSA-N
MW672.82 g/mol
LogP7.22
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 54760223) has the molecular formula C36H38F4N4O2S and a molecular weight of 672.82 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID54760223
Molecular FormulaC36H38F4N4O2S
Molecular Weight672.82 g/mol
Exact Mass672.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C1([2H])c2c(n(CC(=O)N(CCN(CC)CC)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3/i5D2,6D2,7D2
InChIKeyWDPFJWLDPVQCAJ-IPSWUHLQSA-N
XLogP7.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[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-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 54760223) is N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]C1([2H])c2c(n(CC(=O)N(CCN(CC)CC)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is WDPFJWLDPVQCAJ-IPSWUHLQSA-N. The full InChI is InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3/i5D2,6D2,7D2.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 672.82 g/mol, XLogP of 7.22, 13 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-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 54760223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).