2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one

C26H33ClFN5O2 — CID 67339057

IUPAC2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESC[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CN4CCC(CC4)O)C5=CC=C(C=C5)Cl)F
InChIInChI=1S/C26H33ClFN5O2/c1-17-14-22(28)24-23(17)25(30-16-29-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-31-8-6-20(34)7-9-31/h2-5,16-17,20-22,34H,6-15H2,1H3/t17-,21?,22-/m1/s1
InChIKeyVUIBNYHDFLJGOC-PNWAUMQTSA-N
MW502.00 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one

2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 67339057) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID67339057
Molecular FormulaC26H33ClFN5O2
Molecular Weight502.00 g/mol
Exact Mass501.23
IUPAC Name2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESC[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CN4CCC(CC4)O)C5=CC=C(C=C5)Cl)F
InChIInChI=1S/C26H33ClFN5O2/c1-17-14-22(28)24-23(17)25(30-16-29-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-31-8-6-20(34)7-9-31/h2-5,16-17,20-22,34H,6-15H2,1H3/t17-,21?,22-/m1/s1
InChIKeyVUIBNYHDFLJGOC-PNWAUMQTSA-N
XLogP3.00
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity710

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one (CID 67339057) is 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one is C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CN4CCC(CC4)O)C5=CC=C(C=C5)Cl)F.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is VUIBNYHDFLJGOC-PNWAUMQTSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-17-14-22(28)24-23(17)25(30-16-29-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-31-8-6-20(34)7-9-31/h2-5,16-17,20-22,34H,6-15H2,1H3/t17-,21?,22-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one?
2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 502.00 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 67339057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).