2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C37H39F3N6O3 — CID 142585133

IUPAC2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C37H39F3N6O3/c1-49-33-22-31(10-11-32(33)28-23-41-42-24-28)46-17-14-36(35(46)48)12-15-45(16-13-36)34(47)27-4-8-30(9-5-27)44-20-18-43(19-21-44)25-26-2-6-29(7-3-26)37(38,39)40/h2-11,22-24H,12-21,25H2,1H3,(H,41,42)
InChIKeyVKHBWFCUIOPXIX-UHFFFAOYSA-N
MW672.75 g/mol
LogP6.09
Rot. Bonds7

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585133) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142585133
Molecular FormulaC37H39F3N6O3
Molecular Weight672.75 g/mol
Exact Mass672.30
IUPAC Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C37H39F3N6O3/c1-49-33-22-31(10-11-32(33)28-23-41-42-24-28)46-17-14-36(35(46)48)12-15-45(16-13-36)34(47)27-4-8-30(9-5-27)44-20-18-43(19-21-44)25-26-2-6-29(7-3-26)37(38,39)40/h2-11,22-24H,12-21,25H2,1H3,(H,41,42)
InChIKeyVKHBWFCUIOPXIX-UHFFFAOYSA-N
XLogP6.09
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 142585133) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is VKHBWFCUIOPXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-49-33-22-31(10-11-32(33)28-23-41-42-24-28)46-17-14-36(35(46)48)12-15-45(16-13-36)34(47)27-4-8-30(9-5-27)44-20-18-43(19-21-44)25-26-2-6-29(7-3-26)37(38,39)40/h2-11,22-24H,12-21,25H2,1H3,(H,41,42).
What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 672.75 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).