N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide

C35H38F4N4O2S — CID 137348552

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
SMILESCCN(CC)CCN(CC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1C=CC2
InChIInChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3
InChIKeySHVFOCPBEIJQSO-UHFFFAOYSA-N
MW654.77 g/mol
LogP6.56
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide (PubChem CID 137348552) has the molecular formula C35H38F4N4O2S and a molecular weight of 654.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
PubChem CID137348552
Molecular FormulaC35H38F4N4O2S
Molecular Weight654.77 g/mol
Exact Mass654.27
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
SMILESCCN(CC)CCN(CC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1C=CC2
InChIInChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3
InChIKeySHVFOCPBEIJQSO-UHFFFAOYSA-N
XLogP6.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide (CID 137348552) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide is CCN(CC)CCN(CC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1C=CC2.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The InChIKey is SHVFOCPBEIJQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide has a molecular weight of 654.77 g/mol, XLogP of 6.56, 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-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide is sourced from PubChem (CID 137348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).