(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride

C19H21ClF5N3 — CID 170433702

IUPAC(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C19H20F5N3.ClH/c1-11-10-27(12(2)9-25-11)17(13-3-5-14(20)6-4-13)16-8-7-15(21)18(26-16)19(22,23)24;/h3-8,11-12,17,25H,9-10H2,1-2H3;1H/t11-,12+,17?;/m0./s1
InChIKeyJWSPQBHCNMHTSC-KXCDTECPSA-N
MW421.84 g/mol
LogP4.57
Rot. Bonds3

About (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride

(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride (PubChem CID 170433702) has the molecular formula C19H21ClF5N3 and a molecular weight of 421.84 g/mol. Its IUPAC name is (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride
PubChem CID170433702
Molecular FormulaC19H21ClF5N3
Molecular Weight421.84 g/mol
Exact Mass421.13
IUPAC Name(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C19H20F5N3.ClH/c1-11-10-27(12(2)9-25-11)17(13-3-5-14(20)6-4-13)16-8-7-15(21)18(26-16)19(22,23)24;/h3-8,11-12,17,25H,9-10H2,1-2H3;1H/t11-,12+,17?;/m0./s1
InChIKeyJWSPQBHCNMHTSC-KXCDTECPSA-N
XLogP4.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride?
The IUPAC name of (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride (CID 170433702) is (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride is C[C@@H]1CN[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)c(C(F)(F)F)n1.Cl.
What is the InChIKey of (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride?
The InChIKey is JWSPQBHCNMHTSC-KXCDTECPSA-N. The full InChI is InChI=1S/C19H20F5N3.ClH/c1-11-10-27(12(2)9-25-11)17(13-3-5-14(20)6-4-13)16-8-7-15(21)18(26-16)19(22,23)24;/h3-8,11-12,17,25H,9-10H2,1-2H3;1H/t11-,12+,17?;/m0./s1.
What are the key properties of (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride?
(2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride has a molecular weight of 421.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 170433702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).