[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate

C25H26ClF3N6O4 — CID 67041513

About [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate

[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (PubChem CID 67041513) has the molecular formula C25H26ClF3N6O4 and a molecular weight of 566.97 g/mol. Its IUPAC name is [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 67041513
• Molecular Formula: C25H26ClF3N6O4
• Molecular Weight: 566.97 g/mol
• Exact Mass: 566.17
• IUPAC Name: [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(Nc1ccccc1C(F)(F)F)ON1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2
• InChI: InChI=1S/C25H26ClF3N6O4/c26-18-5-3-9-30-21(18)33-12-14-34(15-13-33)22(36)20-16-24(39-32-20)7-10-35(11-8-24)38-23(37)31-19-6-2-1-4-17(19)25(27,28)29/h1-6,9H,7-8,10-16H2,(H,31,37)
• InChIKey: YOHQSNUKNFLUFT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 99.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (CID 67041513) is [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccccc1C(F)(F)F)ON1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2.

What is the InChIKey of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?

The InChIKey is YOHQSNUKNFLUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O4/c26-18-5-3-9-30-21(18)33-12-14-34(15-13-33)22(36)20-16-24(39-32-20)7-10-35(11-8-24)38-23(37)31-19-6-2-1-4-17(19)25(27,28)29/h1-6,9H,7-8,10-16H2,(H,31,37).

What are the key properties of [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?

[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 566.97 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 67041513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).