2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C23H29F3N4O2S — CID 18578631

IUPAC2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2
InChIInChI=1S/C23H29F3N4O2S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)33-15-20(31)27-17-11-9-16(10-12-17)23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31)
InChIKeyNURSDJJUGDZXHQ-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.21
Rot. Bonds10

About 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 18578631) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID18578631
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2
InChIInChI=1S/C23H29F3N4O2S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)33-15-20(31)27-17-11-9-16(10-12-17)23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31)
InChIKeyNURSDJJUGDZXHQ-UHFFFAOYSA-N
XLogP4.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 18578631) is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NURSDJJUGDZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O2S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)33-15-20(31)27-17-11-9-16(10-12-17)23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 482.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18578631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).