2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone

C21H31FN2O3 — CID 70716307

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C21H31FN2O3/c1-16-13-24(10-9-21(16,26)18-7-11-27-12-8-18)20(25)15-23(2)14-17-3-5-19(22)6-4-17/h3-6,16,18,26H,7-15H2,1-2H3/t16-,21+/m1/s1
InChIKeyLLTOUOWODNKYMR-IERDGZPVSA-N
MW378.49 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone

2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone (PubChem CID 70716307) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
PubChem CID70716307
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C21H31FN2O3/c1-16-13-24(10-9-21(16,26)18-7-11-27-12-8-18)20(25)15-23(2)14-17-3-5-19(22)6-4-17/h3-6,16,18,26H,7-15H2,1-2H3/t16-,21+/m1/s1
InChIKeyLLTOUOWODNKYMR-IERDGZPVSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethylbutan-1-one
CID 91919181
1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 70771926
(3R*,4R*)-1-(2,4-difluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72840549
(3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide
CID 72846157
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-butanone
CID 91908297
1-[4-[Cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 91919145
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-3-methyl-1-butanone
CID 91919163
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-2-methyl-1-propanone
CID 91919164
1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-fluorobenzyl)piperazine
CID 56882875
1-[(2-fluorophenyl)methyl]-4-[[(3R)-oxan-3-yl]methyl]piperazin-2-one
CID 129625094
(2R,6R)-4-[(R)-(2,6-difluorophenyl)-(oxan-4-yl)methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
CID 171626236
Oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 174244995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone (CID 70716307) is 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)CN(C)Cc2ccc(F)cc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
The InChIKey is LLTOUOWODNKYMR-IERDGZPVSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-16-13-24(10-9-21(16,26)18-7-11-27-12-8-18)20(25)15-23(2)14-17-3-5-19(22)6-4-17/h3-6,16,18,26H,7-15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone?
2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone has a molecular weight of 378.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70716307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).