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

C31H41Cl2F6N5O3 — CID 87954294

IUPAC(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2.Cl.Cl
InChIInChI=1S/C31H39F6N5O3.2ClH/c1-2-3-16-41-26(43)23(19-28(45)12-8-5-9-13-28)38-27(44)29(41)14-17-40(18-15-29)20-22-24(30(32,33)34)39-42(25(22)31(35,36)37)21-10-6-4-7-11-21;;/h4,6-7,10-11,23,45H,2-3,5,8-9,12-20H2,1H3,(H,38,44);2*1H/t23-;;/m1../s1
InChIKeyCEPTZYWUBJIUDD-MQWQBNKOSA-N
MW716.60 g/mol
LogP6.30
Rot. Bonds8

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

(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 87954294) has the molecular formula C31H41Cl2F6N5O3 and a molecular weight of 716.60 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
PubChem CID87954294
Molecular FormulaC31H41Cl2F6N5O3
Molecular Weight716.60 g/mol
Exact Mass715.25
IUPAC Name(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2.Cl.Cl
InChIInChI=1S/C31H39F6N5O3.2ClH/c1-2-3-16-41-26(43)23(19-28(45)12-8-5-9-13-28)38-27(44)29(41)14-17-40(18-15-29)20-22-24(30(32,33)34)39-42(25(22)31(35,36)37)21-10-6-4-7-11-21;;/h4,6-7,10-11,23,45H,2-3,5,8-9,12-20H2,1H3,(H,38,44);2*1H/t23-;;/m1../s1
InChIKeyCEPTZYWUBJIUDD-MQWQBNKOSA-N
XLogP6.30
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.60
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The IUPAC name of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 87954294) is (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)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-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The canonical SMILES for (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2.Cl.Cl.
What is the InChIKey of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The InChIKey is CEPTZYWUBJIUDD-MQWQBNKOSA-N. The full InChI is InChI=1S/C31H39F6N5O3.2ClH/c1-2-3-16-41-26(43)23(19-28(45)12-8-5-9-13-28)38-27(44)29(41)14-17-40(18-15-29)20-22-24(30(32,33)34)39-42(25(22)31(35,36)37)21-10-6-4-7-11-21;;/h4,6-7,10-11,23,45H,2-3,5,8-9,12-20H2,1H3,(H,38,44);2*1H/t23-;;/m1../s1.
What are the key properties of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 716.60 g/mol, XLogP of 6.30, 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-[(1-hydroxycyclohexyl)methyl]-9-[[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 87954294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).