1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C31H43F2N5O3 — CID 22135809

IUPAC1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O3/c1-4-5-15-37-29(40)27(28(39)22-9-7-6-8-10-22)34-30(41)31(37)13-16-36(17-14-31)19-24-20(2)35-38(21(24)3)26-12-11-23(32)18-25(26)33/h11-12,18,22,27-28,39H,4-10,13-17,19H2,1-3H3,(H,34,41)
InChIKeyUBPRJVMYDOUIGB-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.17
Rot. Bonds8

About 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22135809) has the molecular formula C31H43F2N5O3 and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID22135809
Molecular FormulaC31H43F2N5O3
Molecular Weight571.71 g/mol
Exact Mass571.33
IUPAC Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2
InChIInChI=1S/C31H43F2N5O3/c1-4-5-15-37-29(40)27(28(39)22-9-7-6-8-10-22)34-30(41)31(37)13-16-36(17-14-31)19-24-20(2)35-38(21(24)3)26-12-11-23(32)18-25(26)33/h11-12,18,22,27-28,39H,4-10,13-17,19H2,1-3H3,(H,34,41)
InChIKeyUBPRJVMYDOUIGB-UHFFFAOYSA-N
XLogP4.17
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22135809) is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(F)cc3F)c1C)CC2.
What is the InChIKey of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is UBPRJVMYDOUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N5O3/c1-4-5-15-37-29(40)27(28(39)22-9-7-6-8-10-22)34-30(41)31(37)13-16-36(17-14-31)19-24-20(2)35-38(21(24)3)26-12-11-23(32)18-25(26)33/h11-12,18,22,27-28,39H,4-10,13-17,19H2,1-3H3,(H,34,41).
What are the key properties of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 571.71 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22135809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).