(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

C31H39F6N5O3 — CID 87954295

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
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2
InChIInChI=1S/C31H39F6N5O3/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)/t23-/m1/s1
InChIKeyZRHWIFVTYNXMAY-HSZRJFAPSA-N
MW643.67 g/mol
LogP5.46
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

(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 (PubChem CID 87954295) has the molecular formula C31H39F6N5O3 and a molecular weight of 643.67 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.

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
PubChem CID87954295
Molecular FormulaC31H39F6N5O3
Molecular Weight643.67 g/mol
Exact Mass643.30
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
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2
InChIInChI=1S/C31H39F6N5O3/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)/t23-/m1/s1
InChIKeyZRHWIFVTYNXMAY-HSZRJFAPSA-N
XLogP5.46
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.46
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 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?
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 (CID 87954295) 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.
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?
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 is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C(F)(F)F)nn(-c3ccccc3)c1C(F)(F)F)CC2.
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?
The InChIKey is ZRHWIFVTYNXMAY-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39F6N5O3/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)/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?
(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 has a molecular weight of 643.67 g/mol, XLogP of 5.46, 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 is sourced from PubChem (CID 87954295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).