[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C26H32FN5O2 — CID 26278942

IUPAC[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1
InChIInChI=1S/C26H32FN5O2/c1-19-23(18-30(3)28-19)17-29(2)25(16-20-4-6-24(27)7-5-20)21-8-12-31(13-9-21)26(33)22-10-14-32(34)15-11-22/h4-7,10-11,14-15,18,21,25H,8-9,12-13,16-17H2,1-3H3/t25-/m1/s1
InChIKeyLCGKMMUJRPYJGK-RUZDIDTESA-N
MW465.57 g/mol
LogP3.10
Rot. Bonds7

About [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 26278942) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID26278942
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1
InChIInChI=1S/C26H32FN5O2/c1-19-23(18-30(3)28-19)17-29(2)25(16-20-4-6-24(27)7-5-20)21-8-12-31(13-9-21)26(33)22-10-14-32(34)15-11-22/h4-7,10-11,14-15,18,21,25H,8-9,12-13,16-17H2,1-3H3/t25-/m1/s1
InChIKeyLCGKMMUJRPYJGK-RUZDIDTESA-N
XLogP3.10
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 26282119
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45188810
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 45182268
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 45203432
2-[3-[[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 29218452
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45191528
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 118755311
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 28953537
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45241996
N-(4-fluorophenyl)-1-methyl-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 95815275
N-[2-(4-fluorophenyl)-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45218007

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 26278942) is [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is Cc1nn(C)cc1CN(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1.
What is the InChIKey of [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is LCGKMMUJRPYJGK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-19-23(18-30(3)28-19)17-29(2)25(16-20-4-6-24(27)7-5-20)21-8-12-31(13-9-21)26(33)22-10-14-32(34)15-11-22/h4-7,10-11,14-15,18,21,25H,8-9,12-13,16-17H2,1-3H3/t25-/m1/s1.
What are the key properties of [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 465.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 26278942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).