acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H24F3N3O3 — CID 10409345

IUPACacetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.C[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1
InChIInChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-24(10-9-22-13)16-8-7-15(18(19,20)21)17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-8,13,22H,9-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1
InChIKeyVBAXKJNOKUCINM-ZOWNYOTGSA-N
MW411.42 g/mol
LogP3.57
Rot. Bonds4

About acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine

acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 10409345) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Nameacetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID10409345
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nameacetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(=O)O.C[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1
InChIInChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-24(10-9-22-13)16-8-7-15(18(19,20)21)17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-8,13,22H,9-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1
InChIKeyVBAXKJNOKUCINM-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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Related Compounds

N-[(5S)-6-[4-[6-(2-fluoroethoxy)-2-pyridinyl]piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
CID 145967717
ethyl N-[2-amino-6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-3-yl]carbamate
CID 137420914
N-[(1S)-1-[4-[(3R)-1-[6-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315554
1-[6-[[2-(Phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10006279
(3R)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10093032
1-[6-[2-(2,6-Difluorophenoxy)ethoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 11754128
1-[6-(Cyclohexylmethoxy)-2-pyridinyl]piperazine
CID 13795746
ethyl N-[3-amino-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]carbamate
CID 141741322
US9656959, Example 50
CID 57405384
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370217
(1S,5R)-3-[5-[(cyclohexylamino)methyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162655829
N-[2-acetamido-6-[(4-fluorophenyl)methoxy]-3-pyridinyl]acetamide
CID 178295055

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 10409345) is acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine is CC(=O)O.C[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1.
What is the InChIKey of acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is VBAXKJNOKUCINM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H20F3N3O.C2H4O2/c1-13-11-24(10-9-22-13)16-8-7-15(18(19,20)21)17(23-16)25-12-14-5-3-2-4-6-14;1-2(3)4/h2-8,13,22H,9-12H2,1H3;1H3,(H,3,4)/t13-;/m0./s1.
What are the key properties of acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
acetic acid;(3S)-3-methyl-1-[6-phenylmethoxy-5-(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;(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 10409345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).