1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine

C26H29F7N6O — CID 10231741

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESFc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(CCCCc3nn[nH]n3)CC2)cc1
InChIInChI=1S/C26H29F7N6O/c27-22-6-4-19(5-7-22)23(39-11-9-38(10-12-39)8-2-1-3-24-34-36-37-35-24)17-40-16-18-13-20(25(28,29)30)15-21(14-18)26(31,32)33/h4-7,13-15,23H,1-3,8-12,16-17H2,(H,34,35,36,37)
InChIKeyDKIAULIAAPSNLO-UHFFFAOYSA-N
MW574.55 g/mol
LogP5.27
Rot. Bonds11

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (PubChem CID 10231741) has the molecular formula C26H29F7N6O and a molecular weight of 574.55 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
PubChem CID10231741
Molecular FormulaC26H29F7N6O
Molecular Weight574.55 g/mol
Exact Mass574.23
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESFc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(CCCCc3nn[nH]n3)CC2)cc1
InChIInChI=1S/C26H29F7N6O/c27-22-6-4-19(5-7-22)23(39-11-9-38(10-12-39)8-2-1-3-24-34-36-37-35-24)17-40-16-18-13-20(25(28,29)30)15-21(14-18)26(31,32)33/h4-7,13-15,23H,1-3,8-12,16-17H2,(H,34,35,36,37)
InChIKeyDKIAULIAAPSNLO-UHFFFAOYSA-N
XLogP5.27
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (CID 10231741) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is Fc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(CCCCc3nn[nH]n3)CC2)cc1.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The InChIKey is DKIAULIAAPSNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N6O/c27-22-6-4-19(5-7-22)23(39-11-9-38(10-12-39)8-2-1-3-24-34-36-37-35-24)17-40-16-18-13-20(25(28,29)30)15-21(14-18)26(31,32)33/h4-7,13-15,23H,1-3,8-12,16-17H2,(H,34,35,36,37).
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine has a molecular weight of 574.55 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is sourced from PubChem (CID 10231741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).