2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H22F4N2O3 — CID 110162422

IUPAC2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC[C@]1(O)CN(CC(=O)Nc2ccccc2C(F)(F)F)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H22F4N2O3/c1-20(29)13-27(10-9-18(20)30-15-6-4-5-14(22)11-15)12-19(28)26-17-8-3-2-7-16(17)21(23,24)25/h2-8,11,18,29H,9-10,12-13H2,1H3,(H,26,28)/t18-,20-/m0/s1
InChIKeyDIKLUIQEYXJNSB-ICSRJNTNSA-N
MW426.41 g/mol
LogP3.69
Rot. Bonds5

About 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 110162422) has the molecular formula C21H22F4N2O3 and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID110162422
Molecular FormulaC21H22F4N2O3
Molecular Weight426.41 g/mol
Exact Mass426.16
IUPAC Name2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC[C@]1(O)CN(CC(=O)Nc2ccccc2C(F)(F)F)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H22F4N2O3/c1-20(29)13-27(10-9-18(20)30-15-6-4-5-14(22)11-15)12-19(28)26-17-8-3-2-7-16(17)21(23,24)25/h2-8,11,18,29H,9-10,12-13H2,1H3,(H,26,28)/t18-,20-/m0/s1
InChIKeyDIKLUIQEYXJNSB-ICSRJNTNSA-N
XLogP3.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluoro-5-methylphenyl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162302
N-(2-ethylphenyl)-2-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]acetamide
CID 110162273
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]acetamide
CID 110162519
N-[2-(difluoromethoxy)phenyl]-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162405
N-(5-fluoro-2-methylphenyl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162295
N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 110162341
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880
2-(3-fluoropyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171327625
2-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136538286
3-fluoro-N-[2-oxo-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]ethyl]benzamide
CID 24547580
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
CID 110145939
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 110162422) is 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is C[C@]1(O)CN(CC(=O)Nc2ccccc2C(F)(F)F)CC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DIKLUIQEYXJNSB-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22F4N2O3/c1-20(29)13-27(10-9-18(20)30-15-6-4-5-14(22)11-15)12-19(28)26-17-8-3-2-7-16(17)21(23,24)25/h2-8,11,18,29H,9-10,12-13H2,1H3,(H,26,28)/t18-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 110162422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).