tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate

C39H42F4N4O4S — CID 10169257

IUPACtert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate
SMILESCCN(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C39H42F4N4O4S/c1-5-45(37(50)51-38(2,3)4)21-22-46(23-26-9-13-28(14-10-26)29-15-17-30(18-16-29)39(41,42)43)34(48)24-47-33-8-6-7-32(33)35(49)44-36(47)52-25-27-11-19-31(40)20-12-27/h9-20H,5-8,21-25H2,1-4H3
InChIKeyQCEOJMWHZCJRED-UHFFFAOYSA-N
MW738.85 g/mol
LogP8.14
Rot. Bonds12

About tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate (PubChem CID 10169257) has the molecular formula C39H42F4N4O4S and a molecular weight of 738.85 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate
PubChem CID10169257
Molecular FormulaC39H42F4N4O4S
Molecular Weight738.85 g/mol
Exact Mass738.29
IUPAC Nametert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate
SMILESCCN(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C39H42F4N4O4S/c1-5-45(37(50)51-38(2,3)4)21-22-46(23-26-9-13-28(14-10-26)29-15-17-30(18-16-29)39(41,42)43)34(48)24-47-33-8-6-7-32(33)35(49)44-36(47)52-25-27-11-19-31(40)20-12-27/h9-20H,5-8,21-25H2,1-4H3
InChIKeyQCEOJMWHZCJRED-UHFFFAOYSA-N
XLogP8.14
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate (CID 10169257) is tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate is CCN(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate?
The InChIKey is QCEOJMWHZCJRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F4N4O4S/c1-5-45(37(50)51-38(2,3)4)21-22-46(23-26-9-13-28(14-10-26)29-15-17-30(18-16-29)39(41,42)43)34(48)24-47-33-8-6-7-32(33)35(49)44-36(47)52-25-27-11-19-31(40)20-12-27/h9-20H,5-8,21-25H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate has a molecular weight of 738.85 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10169257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).