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

C23H32F3N5O3 — CID 59149961

IUPAC(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H32F3N5O3/c1-16-20(33)30(10-3-2-9-29-11-7-22(5-6-22)18(32)15-29)12-13-31(16)21(34)28-19-14-17(4-8-27-19)23(24,25)26/h4,8,14,16,18,32H,2-3,5-7,9-13,15H2,1H3,(H,27,28,34)/t16-,18+/m0/s1
InChIKeyXIIHOJHZWITBPJ-FUHWJXTLSA-N
MW483.54 g/mol
LogP2.79
Rot. Bonds6

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

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 59149961) has the molecular formula C23H32F3N5O3 and a molecular weight of 483.54 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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID59149961
Molecular FormulaC23H32F3N5O3
Molecular Weight483.54 g/mol
Exact Mass483.25
IUPAC Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H32F3N5O3/c1-16-20(33)30(10-3-2-9-29-11-7-22(5-6-22)18(32)15-29)12-13-31(16)21(34)28-19-14-17(4-8-27-19)23(24,25)26/h4,8,14,16,18,32H,2-3,5-7,9-13,15H2,1H3,(H,27,28,34)/t16-,18+/m0/s1
InChIKeyXIIHOJHZWITBPJ-FUHWJXTLSA-N
XLogP2.79
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 59149961) is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is C[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is XIIHOJHZWITBPJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H32F3N5O3/c1-16-20(33)30(10-3-2-9-29-11-7-22(5-6-22)18(32)15-29)12-13-31(16)21(34)28-19-14-17(4-8-27-19)23(24,25)26/h4,8,14,16,18,32H,2-3,5-7,9-13,15H2,1H3,(H,27,28,34)/t16-,18+/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-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 59149961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).