N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C36H38F4N4O2S — CID 10146423

IUPACN-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C36H38F4N4O2S/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25/h8-19,41H,4-7,20-23H2,1-3H3
InChIKeyROBTZVYBAGHLRR-UHFFFAOYSA-N
MW666.79 g/mol
LogP7.27
Rot. Bonds12

About N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10146423) has the molecular formula C36H38F4N4O2S and a molecular weight of 666.79 g/mol. Its IUPAC name is N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10146423
Molecular FormulaC36H38F4N4O2S
Molecular Weight666.79 g/mol
Exact Mass666.27
IUPAC NameN-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C36H38F4N4O2S/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25/h8-19,41H,4-7,20-23H2,1-3H3
InChIKeyROBTZVYBAGHLRR-UHFFFAOYSA-N
XLogP7.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-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-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-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-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10146423) is N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-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-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-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-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is ROBTZVYBAGHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N4O2S/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25/h8-19,41H,4-7,20-23H2,1-3H3.
What are the key properties of N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 666.79 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10146423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).