1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine

C27H32F6N6O — CID 10303422

IUPAC1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESCC(OCC(c1ccccc1)N1CCN(CCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F6N6O/c1-19(21-15-22(26(28,29)30)17-23(16-21)27(31,32)33)40-18-24(20-7-3-2-4-8-20)39-13-11-38(12-14-39)10-6-5-9-25-34-36-37-35-25/h2-4,7-8,15-17,19,24H,5-6,9-14,18H2,1H3,(H,34,35,36,37)
InChIKeyDBGFKWWOFVAQSG-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.70
Rot. Bonds11

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

1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (PubChem CID 10303422) has the molecular formula C27H32F6N6O and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
PubChem CID10303422
Molecular FormulaC27H32F6N6O
Molecular Weight570.58 g/mol
Exact Mass570.25
IUPAC Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESCC(OCC(c1ccccc1)N1CCN(CCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F6N6O/c1-19(21-15-22(26(28,29)30)17-23(16-21)27(31,32)33)40-18-24(20-7-3-2-4-8-20)39-13-11-38(12-14-39)10-6-5-9-25-34-36-37-35-25/h2-4,7-8,15-17,19,24H,5-6,9-14,18H2,1H3,(H,34,35,36,37)
InChIKeyDBGFKWWOFVAQSG-UHFFFAOYSA-N
XLogP5.70
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.70
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-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The IUPAC name of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (CID 10303422) is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.
What is the SMILES notation for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The canonical SMILES for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is CC(OCC(c1ccccc1)N1CCN(CCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The InChIKey is DBGFKWWOFVAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N6O/c1-19(21-15-22(26(28,29)30)17-23(16-21)27(31,32)33)40-18-24(20-7-3-2-4-8-20)39-13-11-38(12-14-39)10-6-5-9-25-34-36-37-35-25/h2-4,7-8,15-17,19,24H,5-6,9-14,18H2,1H3,(H,34,35,36,37).
What are the key properties of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine has a molecular weight of 570.58 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is sourced from PubChem (CID 10303422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).