(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

C32H44F3N5O3 — CID 58635398

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
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2
InChIInChI=1S/C32H44F3N5O3/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)/t27-,28-/m1/s1
InChIKeyYRTSIIZXVLRTNX-VSGBNLITSA-N
MW603.73 g/mol
LogP4.91
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

(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 (PubChem CID 58635398) has the molecular formula C32H44F3N5O3 and a molecular weight of 603.73 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.

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
PubChem CID58635398
Molecular FormulaC32H44F3N5O3
Molecular Weight603.73 g/mol
Exact Mass603.34
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
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2
InChIInChI=1S/C32H44F3N5O3/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)/t27-,28-/m1/s1
InChIKeyYRTSIIZXVLRTNX-VSGBNLITSA-N
XLogP4.91
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 58635398) 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.
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?
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 is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2.
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?
The InChIKey is YRTSIIZXVLRTNX-VSGBNLITSA-N. The full InChI is InChI=1S/C32H44F3N5O3/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)/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?
(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 has a molecular weight of 603.73 g/mol, XLogP of 4.91, 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 is sourced from PubChem (CID 58635398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).