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

C23H29FN2O3 — CID 110162341

IUPACN-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1)c1cccc(C)c1
InChIInChI=1S/C23H29FN2O3/c1-4-26(19-9-5-7-17(2)13-19)22(27)15-25-12-11-21(23(3,28)16-25)29-20-10-6-8-18(24)14-20/h5-10,13-14,21,28H,4,11-12,15-16H2,1-3H3/t21-,23-/m0/s1
InChIKeyRIBLSYMACJYSPW-GMAHTHKFSA-N
MW400.49 g/mol
LogP3.39
Rot. Bonds6

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

N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 110162341) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID110162341
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1)c1cccc(C)c1
InChIInChI=1S/C23H29FN2O3/c1-4-26(19-9-5-7-17(2)13-19)22(27)15-25-12-11-21(23(3,28)16-25)29-20-10-6-8-18(24)14-20/h5-10,13-14,21,28H,4,11-12,15-16H2,1-3H3/t21-,23-/m0/s1
InChIKeyRIBLSYMACJYSPW-GMAHTHKFSA-N
XLogP3.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide (CID 110162341) is N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide is CCN(C(=O)CN1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1)c1cccc(C)c1.
What is the InChIKey of N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is RIBLSYMACJYSPW-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-4-26(19-9-5-7-17(2)13-19)22(27)15-25-12-11-21(23(3,28)16-25)29-20-10-6-8-18(24)14-20/h5-10,13-14,21,28H,4,11-12,15-16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide?
N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 400.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 110162341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).