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

C32H44F3N5O3 — CID 69411376

IUPAC(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2
InChIInChI=1S/C32H44F3N5O3/c1-4-5-17-39-28(41)27(20-30(43)13-7-6-8-14-30)36-29(42)31(39)15-18-38(19-16-31)21-26-22(2)37-40(23(26)3)25-11-9-24(10-12-25)32(33,34)35/h9-12,27,43H,4-8,13-21H2,1-3H3,(H,36,42)/t27-/m1/s1
InChIKeyHJRWLUQRWPQHOP-HHHXNRCGSA-N
MW603.73 g/mol
LogP5.05
Rot. Bonds8

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

(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 69411376) has the molecular formula C32H44F3N5O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID69411376
Molecular FormulaC32H44F3N5O3
Molecular Weight603.73 g/mol
Exact Mass603.34
IUPAC Name(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2
InChIInChI=1S/C32H44F3N5O3/c1-4-5-17-39-28(41)27(20-30(43)13-7-6-8-14-30)36-29(42)31(39)15-18-38(19-16-31)21-26-22(2)37-40(23(26)3)25-11-9-24(10-12-25)32(33,34)35/h9-12,27,43H,4-8,13-21H2,1-3H3,(H,36,42)/t27-/m1/s1
InChIKeyHJRWLUQRWPQHOP-HHHXNRCGSA-N
XLogP5.05
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)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-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 69411376) is (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C(F)(F)F)cc3)c1C)CC2.
What is the InChIKey of (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is HJRWLUQRWPQHOP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H44F3N5O3/c1-4-5-17-39-28(41)27(20-30(43)13-7-6-8-14-30)36-29(42)31(39)15-18-38(19-16-31)21-26-22(2)37-40(23(26)3)25-11-9-24(10-12-25)32(33,34)35/h9-12,27,43H,4-8,13-21H2,1-3H3,(H,36,42)/t27-/m1/s1.
What are the key properties of (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 603.73 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 69411376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).