(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C32H43ClFN3O3 — CID 21064288

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H42FN3O3.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-13-27(14-10-25)39-28-15-11-26(33)12-16-28;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38);1H/t29-;/m0./s1
InChIKeyAMUZXSRDGPJDPV-JMAPEOGHSA-N
MW572.17 g/mol
LogP6.47
Rot. Bonds9

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064288) has the molecular formula C32H43ClFN3O3 and a molecular weight of 572.17 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064288
Molecular FormulaC32H43ClFN3O3
Molecular Weight572.17 g/mol
Exact Mass571.30
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2.Cl
InChIInChI=1S/C32H42FN3O3.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-13-27(14-10-25)39-28-15-11-26(33)12-16-28;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38);1H/t29-;/m0./s1
InChIKeyAMUZXSRDGPJDPV-JMAPEOGHSA-N
XLogP6.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064288) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is AMUZXSRDGPJDPV-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H42FN3O3.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-31(38)32(36)17-20-35(21-18-32)23-25-9-13-27(14-10-25)39-28-15-11-26(33)12-16-28;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,38);1H/t29-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 572.17 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).