acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine

C20H24F3N3O3 — CID 162331288

IUPACacetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.C[C@H]1CNCCN1c1cc(C(F)(F)F)cc(OCc2ccccc2)n1
InChIInChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-22-7-8-24(13)16-9-15(18(19,20)21)10-17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-6,9-10,13,22H,7-8,11-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1
InChIKeyGYDSFMWWMYVYBC-ZOWNYOTGSA-N
MW411.42 g/mol
LogP3.57
Rot. Bonds4

About acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine

acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 162331288) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Nameacetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID162331288
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nameacetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.C[C@H]1CNCCN1c1cc(C(F)(F)F)cc(OCc2ccccc2)n1
InChIInChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-22-7-8-24(13)16-9-15(18(19,20)21)10-17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-6,9-10,13,22H,7-8,11-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1
InChIKeyGYDSFMWWMYVYBC-ZOWNYOTGSA-N
XLogP3.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 162331288) is acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine is CC(=O)O.C[C@H]1CNCCN1c1cc(C(F)(F)F)cc(OCc2ccccc2)n1.
What is the InChIKey of acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is GYDSFMWWMYVYBC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-22-7-8-24(13)16-9-15(18(19,20)21)10-17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-6,9-10,13,22H,7-8,11-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1.
What are the key properties of acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine?
acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 411.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-methyl-1-[6-phenylmethoxy-4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 162331288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).