1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

C15H14ClF3N4O — CID 159413247

IUPAC1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C15H14ClF3N4O/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12/h1,9H,3-8H2/t9-/m0/s1
InChIKeyIIZQEBIUESJPRG-VIFPVBQESA-N
MW358.75 g/mol
LogP1.83
Rot. Bonds1

About 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 159413247) has the molecular formula C15H14ClF3N4O and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID159413247
Molecular FormulaC15H14ClF3N4O
Molecular Weight358.75 g/mol
Exact Mass358.08
IUPAC Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C15H14ClF3N4O/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12/h1,9H,3-8H2/t9-/m0/s1
InChIKeyIIZQEBIUESJPRG-VIFPVBQESA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843221
2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157029592
2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157029755
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;2-chloro-4-[(2R)-2-ethynylpiperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine;methane
CID 159820269
3-[4-[7,7-Difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal
CID 168954123
2-Chloro-4-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 170331753
4-(fluoromethyl)-1-(1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)pyrrolidin-2-one
CID 126899933
4-(4,4-difluoropiperidine-1-carbonyl)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
CID 155974223
1-(1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 155974224
3-(4-{2-cyclopropyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 155980352
1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843222
1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 163356292

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 159413247) is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CCC2.
What is the InChIKey of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IIZQEBIUESJPRG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClF3N4O/c1-2-9-8-22(13(24)15(17,18)19)6-7-23(9)12-10-4-3-5-11(10)20-14(16)21-12/h1,9H,3-8H2/t9-/m0/s1.
What are the key properties of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 358.75 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159413247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).