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

C22H18ClF3N4O2S — CID 41019116

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H18ClF3N4O2S/c23-16-7-6-14(22(24,25)26)9-17(16)28-19(31)12-33-20-15-4-1-5-18(15)30(21(32)29-20)11-13-3-2-8-27-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,28,31)
InChIKeyNNDJPXBKBNGMPI-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.58
Rot. Bonds6

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 41019116) has the molecular formula C22H18ClF3N4O2S and a molecular weight of 494.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID41019116
Molecular FormulaC22H18ClF3N4O2S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H18ClF3N4O2S/c23-16-7-6-14(22(24,25)26)9-17(16)28-19(31)12-33-20-15-4-1-5-18(15)30(21(32)29-20)11-13-3-2-8-27-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,28,31)
InChIKeyNNDJPXBKBNGMPI-UHFFFAOYSA-N
XLogP4.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41019181
N-(2-fluorophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677765
2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 7192092
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41017833
N-(4-acetylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 26843665
N-benzyl-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995588
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874719
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995674
ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 41019151
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995558
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43995540
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 41019116) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2cccnc2)c2c1CCC2)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is NNDJPXBKBNGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2S/c23-16-7-6-14(22(24,25)26)9-17(16)28-19(31)12-33-20-15-4-1-5-18(15)30(21(32)29-20)11-13-3-2-8-27-10-13/h2-3,6-10H,1,4-5,11-12H2,(H,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 494.93 g/mol, XLogP of 4.58, 6 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-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41019116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).