[9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone

C35H39Cl2F6N3O3 — CID 11707524

About [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone

[9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone (PubChem CID 11707524) has the molecular formula C35H39Cl2F6N3O3 and a molecular weight of 734.61 g/mol. Its IUPAC name is [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone.

Molecular Properties

• Compound Name: [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone
• PubChem CID: 11707524
• Molecular Formula: C35H39Cl2F6N3O3
• Molecular Weight: 734.61 g/mol
• Exact Mass: 733.23
• IUPAC Name: [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone
• SMILES: O=C(C1CCOC1)N1CCC2(CC1)CCN(C1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)c(Cl)c3)C1)CC2
• InChI: InChI=1S/C35H39Cl2F6N3O3/c36-29-2-1-22(16-30(29)37)15-28-20-27(3-9-46(28)32(48)24-17-25(34(38,39)40)19-26(18-24)35(41,42)43)44-10-5-33(6-11-44)7-12-45(13-8-33)31(47)23-4-14-49-21-23/h1-2,16-19,23,27-28H,3-15,20-21H2
• InChIKey: UTHIFCLOWFUNCJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.61
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone?

The IUPAC name of [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone (CID 11707524) is [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone.

What is the SMILES notation for [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone?

The canonical SMILES for [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCC2(CC1)CCN(C1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)c(Cl)c3)C1)CC2.

What is the InChIKey of [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone?

The InChIKey is UTHIFCLOWFUNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2F6N3O3/c36-29-2-1-22(16-30(29)37)15-28-20-27(3-9-46(28)32(48)24-17-25(34(38,39)40)19-26(18-24)35(41,42)43)44-10-5-33(6-11-44)7-12-45(13-8-33)31(47)23-4-14-49-21-23/h1-2,16-19,23,27-28H,3-15,20-21H2.

What are the key properties of [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone?

[9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone has a molecular weight of 734.61 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 11707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).