(2S)-2-(3,4-dichlorophenyl)-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

C26H32Cl2FN5O2 — CID 58458386

About (2S)-2-(3,4-dichlorophenyl)-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

(2S)-2-(3,4-dichlorophenyl)-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 58458386) has the molecular formula C26H32Cl2FN5O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-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 Name: (2S)-2-(3,4-dichlorophenyl)-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: 58458386
• Molecular Formula: C26H32Cl2FN5O2
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.19
• IUPAC Name: (2S)-2-(3,4-dichlorophenyl)-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
• SMILES: C[C@@H]1C[C@@H](F)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(O)CC4)c4ccc(Cl)c(Cl)c4)CC3)c21
• InChI: InChI=1S/C26H32Cl2FN5O2/c1-16-12-22(29)24-23(16)25(31-15-30-24)33-8-10-34(11-9-33)26(36)19(14-32-6-4-18(35)5-7-32)17-2-3-20(27)21(28)13-17/h2-3,13,15-16,18-19,22,35H,4-12,14H2,1H3/t16-,19-,22-/m1/s1
• InChIKey: LFXKAEGBIKRHQC-ZWDAVXSWSA-N
• XLogP: 4.19
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-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 (2S)-2-(3,4-dichlorophenyl)-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 58458386) is (2S)-2-(3,4-dichlorophenyl)-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 (2S)-2-(3,4-dichlorophenyl)-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 (2S)-2-(3,4-dichlorophenyl)-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](F)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(O)CC4)c4ccc(Cl)c(Cl)c4)CC3)c21.

What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-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 LFXKAEGBIKRHQC-ZWDAVXSWSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O2/c1-16-12-22(29)24-23(16)25(31-15-30-24)33-8-10-34(11-9-33)26(36)19(14-32-6-4-18(35)5-7-32)17-2-3-20(27)21(28)13-17/h2-3,13,15-16,18-19,22,35H,4-12,14H2,1H3/t16-,19-,22-/m1/s1.

What are the key properties of (2S)-2-(3,4-dichlorophenyl)-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?

(2S)-2-(3,4-dichlorophenyl)-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 536.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dichlorophenyl)-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 58458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).