3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C20H23F3N2O4 — CID 171278883

IUPAC3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCOc1cc(O)cc(OC)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C20H23F3N2O4/c1-27-16-11-14(26)12-17(28-2)18(16)19(25-9-7-24-8-10-25)13-3-5-15(6-4-13)29-20(21,22)23/h3-6,11-12,19,24,26H,7-10H2,1-2H3/t19-/m0/s1
InChIKeyMCWPBYVFJPCSKP-IBGZPJMESA-N
MW412.41 g/mol
LogP3.30
Rot. Bonds6

About 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171278883) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171278883
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCOc1cc(O)cc(OC)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
InChIInChI=1S/C20H23F3N2O4/c1-27-16-11-14(26)12-17(28-2)18(16)19(25-9-7-24-8-10-25)13-3-5-15(6-4-13)29-20(21,22)23/h3-6,11-12,19,24,26H,7-10H2,1-2H3/t19-/m0/s1
InChIKeyMCWPBYVFJPCSKP-IBGZPJMESA-N
XLogP3.30
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol with MolForge

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Related Compounds

1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298661
6-chloro-3-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298621
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171298662
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269
1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171278883) is 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is COc1cc(O)cc(OC)c1[C@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1.
What is the InChIKey of 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is MCWPBYVFJPCSKP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-27-16-11-14(26)12-17(28-2)18(16)19(25-9-7-24-8-10-25)13-3-5-15(6-4-13)29-20(21,22)23/h3-6,11-12,19,24,26H,7-10H2,1-2H3/t19-/m0/s1.
What are the key properties of 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 412.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171278883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).