4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine

C21H32F2N2O — CID 95415448

IUPAC4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
SMILESCC(C)(CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1)N1CCOCC1
InChIInChI=1S/C21H32F2N2O/c1-21(2,25-10-12-26-13-11-25)16-24-9-3-4-18(15-24)6-5-17-7-8-19(22)20(23)14-17/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyZGJYJMDZZKLFMC-GOSISDBHSA-N
MW366.50 g/mol
LogP3.72
Rot. Bonds6

About 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine

4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine (PubChem CID 95415448) has the molecular formula C21H32F2N2O and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine.

Molecular Properties

Compound Name4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
PubChem CID95415448
Molecular FormulaC21H32F2N2O
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
SMILESCC(C)(CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1)N1CCOCC1
InChIInChI=1S/C21H32F2N2O/c1-21(2,25-10-12-26-13-11-25)16-24-9-3-4-18(15-24)6-5-17-7-8-19(22)20(23)14-17/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyZGJYJMDZZKLFMC-GOSISDBHSA-N
XLogP3.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95716602
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95876961
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98277430
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
3-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 72915723
4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pyrimidin-2-amine
CID 95893622
(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]propan-2-ol
CID 142125213
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine?
The IUPAC name of 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine (CID 95415448) is 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine.
What is the SMILES notation for 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine?
The canonical SMILES for 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine is CC(C)(CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1)N1CCOCC1.
What is the InChIKey of 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine?
The InChIKey is ZGJYJMDZZKLFMC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32F2N2O/c1-21(2,25-10-12-26-13-11-25)16-24-9-3-4-18(15-24)6-5-17-7-8-19(22)20(23)14-17/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine?
4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine has a molecular weight of 366.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine is sourced from PubChem (CID 95415448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).