(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H33F3N4O3 — CID 59149865

IUPAC(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N4O3/c1-17-21(33)30(11-3-2-10-29-12-9-23(7-8-23)20(32)16-29)13-14-31(17)22(34)28-19-6-4-5-18(15-19)24(25,26)27/h4-6,15,17,20,32H,2-3,7-14,16H2,1H3,(H,28,34)/t17-,20+/m0/s1
InChIKeyRVHSCXCSGPGIQB-FXAWDEMLSA-N
MW482.55 g/mol
LogP3.40
Rot. Bonds6

About (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 59149865) has the molecular formula C24H33F3N4O3 and a molecular weight of 482.55 g/mol. Its IUPAC name is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID59149865
Molecular FormulaC24H33F3N4O3
Molecular Weight482.55 g/mol
Exact Mass482.25
IUPAC Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N4O3/c1-17-21(33)30(11-3-2-10-29-12-9-23(7-8-23)20(32)16-29)13-14-31(17)22(34)28-19-6-4-5-18(15-19)24(25,26)27/h4-6,15,17,20,32H,2-3,7-14,16H2,1H3,(H,28,34)/t17-,20+/m0/s1
InChIKeyRVHSCXCSGPGIQB-FXAWDEMLSA-N
XLogP3.40
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 59149865) is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RVHSCXCSGPGIQB-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H33F3N4O3/c1-17-21(33)30(11-3-2-10-29-12-9-23(7-8-23)20(32)16-29)13-14-31(17)22(34)28-19-6-4-5-18(15-19)24(25,26)27/h4-6,15,17,20,32H,2-3,7-14,16H2,1H3,(H,28,34)/t17-,20+/m0/s1.
What are the key properties of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 59149865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).