(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one

C25H36FN5O2 — CID 167290591

About (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167290591) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 167290591
• Molecular Formula: C25H36FN5O2
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.29
• IUPAC Name: (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: O=C([C@@H]1CCCN1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O
• InChI: InChI=1S/C25H36FN5O2/c26-19-3-5-21(6-4-19)30-16-14-29(15-17-30)11-7-20-18-25(24(33)28-20)8-12-31(13-9-25)23(32)22-2-1-10-27-22/h3-6,20,22,27H,1-2,7-18H2,(H,28,33)/t20-,22-/m0/s1
• InChIKey: VZYFSCDAQCCVCZ-UNMCSNQZSA-N
• XLogP: 1.59
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one (CID 167290591) is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one is O=C([C@@H]1CCCN1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O.

What is the InChIKey of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is VZYFSCDAQCCVCZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H36FN5O2/c26-19-3-5-21(6-4-19)30-16-14-29(15-17-30)11-7-20-18-25(24(33)28-20)8-12-31(13-9-25)23(32)22-2-1-10-27-22/h3-6,20,22,27H,1-2,7-18H2,(H,28,33)/t20-,22-/m0/s1.

What are the key properties of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one?

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 457.59 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167290591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).