(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine

C24H26F2N2S — CID 73335155

IUPAC(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(F)c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H26F2N2S/c1-17-14-28(18(2)13-27(17)15-19-6-8-22(25)9-7-19)24(21-10-11-29-16-21)20-4-3-5-23(26)12-20/h3-12,16-18,24H,13-15H2,1-2H3/t17-,18+,24+/m1/s1
InChIKeyUUGVETMYRBQOMU-YTZAWJCFSA-N
MW412.55 g/mol
LogP5.71
Rot. Bonds5

About (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine

(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine (PubChem CID 73335155) has the molecular formula C24H26F2N2S and a molecular weight of 412.55 g/mol. Its IUPAC name is (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
PubChem CID73335155
Molecular FormulaC24H26F2N2S
Molecular Weight412.55 g/mol
Exact Mass412.18
IUPAC Name(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(F)c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H26F2N2S/c1-17-14-28(18(2)13-27(17)15-19-6-8-22(25)9-7-19)24(21-10-11-29-16-21)20-4-3-5-23(26)12-20/h3-12,16-18,24H,13-15H2,1-2H3/t17-,18+,24+/m1/s1
InChIKeyUUGVETMYRBQOMU-YTZAWJCFSA-N
XLogP5.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine (CID 73335155) is (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine is C[C@@H]1CN([C@H](c2ccsc2)c2cccc(F)c2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine?
The InChIKey is UUGVETMYRBQOMU-YTZAWJCFSA-N. The full InChI is InChI=1S/C24H26F2N2S/c1-17-14-28(18(2)13-27(17)15-19-6-8-22(25)9-7-19)24(21-10-11-29-16-21)20-4-3-5-23(26)12-20/h3-12,16-18,24H,13-15H2,1-2H3/t17-,18+,24+/m1/s1.
What are the key properties of (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine?
(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine has a molecular weight of 412.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 73335155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).