[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone

C27H29Cl2N5O2 — CID 67033431

About [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone

[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (PubChem CID 67033431) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
• PubChem CID: 67033431
• Molecular Formula: C27H29Cl2N5O2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.17
• IUPAC Name: [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
• SMILES: O=C(C1CCN(c2ccncn2)CC1)N1C[C@H](CCOc2ccc(Cl)cn2)[C@@H](c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H29Cl2N5O2/c28-22-3-1-19(2-4-22)24-17-34(16-21(24)10-14-36-26-6-5-23(29)15-31-26)27(35)20-8-12-33(13-9-20)25-7-11-30-18-32-25/h1-7,11,15,18,20-21,24H,8-10,12-14,16-17H2/t21-,24+/m0/s1
• InChIKey: PEPZTBFHYOMIEI-XUZZJYLKSA-N
• XLogP: 5.11
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?

The IUPAC name of [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone (CID 67033431) is [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?

The canonical SMILES for [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncn2)CC1)N1C[C@H](CCOc2ccc(Cl)cn2)[C@@H](c2ccc(Cl)cc2)C1.

What is the InChIKey of [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?

The InChIKey is PEPZTBFHYOMIEI-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c28-22-3-1-19(2-4-22)24-17-34(16-21(24)10-14-36-26-6-5-23(29)15-31-26)27(35)20-8-12-33(13-9-20)25-7-11-30-18-32-25/h1-7,11,15,18,20-21,24H,8-10,12-14,16-17H2/t21-,24+/m0/s1.

What are the key properties of [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone?

[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone has a molecular weight of 526.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 67033431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).