1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

C17H17F4N3O — CID 171276388

IUPAC1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1ncccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C17H17F4N3O/c18-16-14(2-1-7-23-16)15(24-10-8-22-9-11-24)12-3-5-13(6-4-12)25-17(19,20)21/h1-7,15,22H,8-11H2/t15-/m0/s1
InChIKeyNTPVVMLRGOGNTK-HNNXBMFYSA-N
MW355.34 g/mol
LogP3.11
Rot. Bonds4

About 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine

1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (PubChem CID 171276388) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
PubChem CID171276388
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
SMILESFc1ncccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C17H17F4N3O/c18-16-14(2-1-7-23-16)15(24-10-8-22-9-11-24)12-3-5-13(6-4-12)25-17(19,20)21/h1-7,15,22H,8-11H2/t15-/m0/s1
InChIKeyNTPVVMLRGOGNTK-HNNXBMFYSA-N
XLogP3.11
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-[2-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280478
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171285713
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine (CID 171276388) is 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is Fc1ncccc1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
The InChIKey is NTPVVMLRGOGNTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F4N3O/c18-16-14(2-1-7-23-16)15(24-10-8-22-9-11-24)12-3-5-13(6-4-12)25-17(19,20)21/h1-7,15,22H,8-11H2/t15-/m0/s1.
What are the key properties of 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine?
1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine has a molecular weight of 355.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluoro-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine is sourced from PubChem (CID 171276388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).