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

C23H32F3N5O3 — CID 72529289

IUPAC4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1C(=O)N(CCCCN2CCC3(CC3)C(O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H32F3N5O3/c1-16-20(33)30(11-3-2-10-29-12-9-22(7-8-22)18(32)15-29)13-14-31(16)21(34)28-19-6-4-5-17(27-19)23(24,25)26/h4-6,16,18,32H,2-3,7-15H2,1H3,(H,27,28,34)
InChIKeyPCGRQCXXDMCRFZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.79
Rot. Bonds6

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

4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 72529289) has the molecular formula C23H32F3N5O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID72529289
Molecular FormulaC23H32F3N5O3
Molecular Weight483.54 g/mol
Exact Mass483.25
IUPAC Name4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC1C(=O)N(CCCCN2CCC3(CC3)C(O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H32F3N5O3/c1-16-20(33)30(11-3-2-10-29-12-9-22(7-8-22)18(32)15-29)13-14-31(16)21(34)28-19-6-4-5-17(27-19)23(24,25)26/h4-6,16,18,32H,2-3,7-15H2,1H3,(H,27,28,34)
InChIKeyPCGRQCXXDMCRFZ-UHFFFAOYSA-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'}

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Related Compounds

N-[[4-[4-(2-ethoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508789
N-[[4-[4-(2-propoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509963
N-[(4-piperazin-1-yloxan-4-yl)methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539128
N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539485
N-[[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539778
N-[[4-[4-(2-methoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 137371411
4-[(2R)-4-propan-2-ylpiperazine-2-carbonyl]-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 57656864
4-[[(2S)-4-propan-2-ylmorpholin-2-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 57656888
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 59149875
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 59149909
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 59149961
4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 72529357

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 72529289) is 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC1C(=O)N(CCCCN2CCC3(CC3)C(O)C2)CCN1C(=O)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is PCGRQCXXDMCRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O3/c1-16-20(33)30(11-3-2-10-29-12-9-22(7-8-22)18(32)15-29)13-14-31(16)21(34)28-19-6-4-5-17(27-19)23(24,25)26/h4-6,16,18,32H,2-3,7-15H2,1H3,(H,27,28,34).
What are the key properties of 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(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 4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl]-2-methyl-3-oxo-N-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 72529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).