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

C20H22ClF3N4O2S — CID 18578572

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2
InChIInChI=1S/C20H22ClF3N4O2S/c1-27(2)8-9-28-16-5-3-4-13(16)18(26-19(28)30)31-11-17(29)25-15-10-12(20(22,23)24)6-7-14(15)21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,25,29)
InChIKeySEUOWUUXXFYWNP-UHFFFAOYSA-N
MW474.94 g/mol
LogP3.70
Rot. Bonds7

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578572) has the molecular formula C20H22ClF3N4O2S and a molecular weight of 474.94 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578572
Molecular FormulaC20H22ClF3N4O2S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2
InChIInChI=1S/C20H22ClF3N4O2S/c1-27(2)8-9-28-16-5-3-4-13(16)18(26-19(28)30)31-11-17(29)25-15-10-12(20(22,23)24)6-7-14(15)21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,25,29)
InChIKeySEUOWUUXXFYWNP-UHFFFAOYSA-N
XLogP3.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578572) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is SEUOWUUXXFYWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2S/c1-27(2)8-9-28-16-5-3-4-13(16)18(26-19(28)30)31-11-17(29)25-15-10-12(20(22,23)24)6-7-14(15)21/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,25,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 474.94 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).