[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone

C31H32F3N3O3 — CID 171683984

IUPAC[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone
SMILESCNc1ccc(C(=O)N2CCCC3(CCCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)cc1
InChIInChI=1S/C31H32F3N3O3/c1-35-25-10-4-22(5-11-25)28(38)36-18-2-16-30(20-36)17-3-19-37(21-30)29(39)23-6-12-26(13-7-23)40-27-14-8-24(9-15-27)31(32,33)34/h4-15,35H,2-3,16-21H2,1H3
InChIKeyZSWPBXDGCBIHMJ-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.70
Rot. Bonds5

About [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone

[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone (PubChem CID 171683984) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone.

Molecular Properties

Compound Name[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone
PubChem CID171683984
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone
SMILESCNc1ccc(C(=O)N2CCCC3(CCCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)cc1
InChIInChI=1S/C31H32F3N3O3/c1-35-25-10-4-22(5-11-25)28(38)36-18-2-16-30(20-36)17-3-19-37(21-30)29(39)23-6-12-26(13-7-23)40-27-14-8-24(9-15-27)31(32,33)34/h4-15,35H,2-3,16-21H2,1H3
InChIKeyZSWPBXDGCBIHMJ-UHFFFAOYSA-N
XLogP6.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone?
The IUPAC name of [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone (CID 171683984) is [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone.
What is the SMILES notation for [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone?
The canonical SMILES for [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone is CNc1ccc(C(=O)N2CCCC3(CCCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)C2)cc1.
What is the InChIKey of [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone?
The InChIKey is ZSWPBXDGCBIHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-35-25-10-4-22(5-11-25)28(38)36-18-2-16-30(20-36)17-3-19-37(21-30)29(39)23-6-12-26(13-7-23)40-27-14-8-24(9-15-27)31(32,33)34/h4-15,35H,2-3,16-21H2,1H3.
What are the key properties of [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone?
[4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone has a molecular weight of 551.61 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]-[2-[4-[4-(trifluoromethyl)phenoxy]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methanone is sourced from PubChem (CID 171683984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).