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

C32H42FN3O4 — CID 22136001

IUPAC1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2
InChIInChI=1S/C32H42FN3O4/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-31(39)32(36)17-20-35(21-18-32)22-23-9-13-26(14-10-23)40-27-15-11-25(33)12-16-27/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,39)
InChIKeyNERMTVTYCKPTRO-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.02
Rot. Bonds9

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

1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22136001) has the molecular formula C32H42FN3O4 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID22136001
Molecular FormulaC32H42FN3O4
Molecular Weight551.70 g/mol
Exact Mass551.32
IUPAC Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2
InChIInChI=1S/C32H42FN3O4/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-31(39)32(36)17-20-35(21-18-32)22-23-9-13-26(14-10-23)40-27-15-11-25(33)12-16-27/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,39)
InChIKeyNERMTVTYCKPTRO-UHFFFAOYSA-N
XLogP5.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22136001) is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2.
What is the InChIKey of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is NERMTVTYCKPTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O4/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-31(39)32(36)17-20-35(21-18-32)22-23-9-13-26(14-10-23)40-27-15-11-25(33)12-16-27/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,39).
What are the key properties of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 551.70 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22136001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).