(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C32H46Cl2F3N5O3 — CID 172699421

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cl.Cl
InChIInChI=1S/C32H44F3N5O3.2ClH/c1-4-5-17-39-29(42)27(28(41)23-9-7-6-8-10-23)36-30(43)31(39)15-18-38(19-16-31)20-26-21(2)37-40(22(26)3)25-13-11-24(12-14-25)32(33,34)35;;/h11-14,23,27-28,41H,4-10,15-20H2,1-3H3,(H,36,43);2*1H/t27-,28-;;/m1../s1
InChIKeyCTLAODAEPUSAAJ-CXOSUTOZSA-N
MW676.65 g/mol
LogP5.75
Rot. Bonds8

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172699421) has the molecular formula C32H46Cl2F3N5O3 and a molecular weight of 676.65 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
PubChem CID172699421
Molecular FormulaC32H46Cl2F3N5O3
Molecular Weight676.65 g/mol
Exact Mass675.29
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cl.Cl
InChIInChI=1S/C32H44F3N5O3.2ClH/c1-4-5-17-39-29(42)27(28(41)23-9-7-6-8-10-23)36-30(43)31(39)15-18-38(19-16-31)20-26-21(2)37-40(22(26)3)25-13-11-24(12-14-25)32(33,34)35;;/h11-14,23,27-28,41H,4-10,15-20H2,1-3H3,(H,36,43);2*1H/t27-,28-;;/m1../s1
InChIKeyCTLAODAEPUSAAJ-CXOSUTOZSA-N
XLogP5.75
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride 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 (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172699421) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.
What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cl.Cl.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The InChIKey is CTLAODAEPUSAAJ-CXOSUTOZSA-N. The full InChI is InChI=1S/C32H44F3N5O3.2ClH/c1-4-5-17-39-29(42)27(28(41)23-9-7-6-8-10-23)36-30(43)31(39)15-18-38(19-16-31)20-26-21(2)37-40(22(26)3)25-13-11-24(12-14-25)32(33,34)35;;/h11-14,23,27-28,41H,4-10,15-20H2,1-3H3,(H,36,43);2*1H/t27-,28-;;/m1../s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 676.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172699421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).