3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol

C24H25F3N2OS — CID 59891817

IUPAC3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H25F3N2OS/c1-15-12-29(24(19-6-7-31-14-19)18-4-3-5-20(30)10-18)16(2)11-28(15)13-17-8-21(25)23(27)22(26)9-17/h3-10,14-16,24,30H,11-13H2,1-2H3/t15-,16+,24+/m1/s1
InChIKeyVQCAQABOKAPGFU-YPCHGGDPSA-N
MW446.54 g/mol
LogP5.56
Rot. Bonds5

About 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol

3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol (PubChem CID 59891817) has the molecular formula C24H25F3N2OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol.

Molecular Properties

Compound Name3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol
PubChem CID59891817
Molecular FormulaC24H25F3N2OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H25F3N2OS/c1-15-12-29(24(19-6-7-31-14-19)18-4-3-5-20(30)10-18)16(2)11-28(15)13-17-8-21(25)23(27)22(26)9-17/h3-10,14-16,24,30H,11-13H2,1-2H3/t15-,16+,24+/m1/s1
InChIKeyVQCAQABOKAPGFU-YPCHGGDPSA-N
XLogP5.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The IUPAC name of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol (CID 59891817) is 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol.
What is the SMILES notation for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The canonical SMILES for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol is C[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The InChIKey is VQCAQABOKAPGFU-YPCHGGDPSA-N. The full InChI is InChI=1S/C24H25F3N2OS/c1-15-12-29(24(19-6-7-31-14-19)18-4-3-5-20(30)10-18)16(2)11-28(15)13-17-8-21(25)23(27)22(26)9-17/h3-10,14-16,24,30H,11-13H2,1-2H3/t15-,16+,24+/m1/s1.
What are the key properties of 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol?
3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol has a molecular weight of 446.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol is sourced from PubChem (CID 59891817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).