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

C18H20F3N3O — CID 10409346

IUPAC(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1
InChIInChI=1S/C18H20F3N3O/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/h2-8,13,22H,9-12H2,1H3/t13-/m0/s1
InChIKeyMGNJRCXEEAHGRW-ZDUSSCGKSA-N
MW351.37 g/mol
LogP3.48
Rot. Bonds4

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

(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 10409346) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID10409346
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1
InChIInChI=1S/C18H20F3N3O/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/h2-8,13,22H,9-12H2,1H3/t13-/m0/s1
InChIKeyMGNJRCXEEAHGRW-ZDUSSCGKSA-N
XLogP3.48
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 10409346) is (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine is C[C@H]1CN(c2ccc(C(F)(F)F)c(OCc3ccccc3)n2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is MGNJRCXEEAHGRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O/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/h2-8,13,22H,9-12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine?
(3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 351.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[6-phenylmethoxy-5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 10409346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).