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

C26H30F6N6O — CID 20811359

IUPAC1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESFC(F)(F)c1cc(COC[C@H](c2ccccc2)N2CCN(CCCCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N6O/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-39-18-23(20-6-2-1-3-7-20)38-12-10-37(11-13-38)9-5-4-8-24-33-35-36-34-24/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,33,34,35,36)/t23-/m1/s1
InChIKeyVLROGTSVMJUONC-HSZRJFAPSA-N
MW556.56 g/mol
LogP5.14
Rot. Bonds11

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

1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (PubChem CID 20811359) has the molecular formula C26H30F6N6O and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
PubChem CID20811359
Molecular FormulaC26H30F6N6O
Molecular Weight556.56 g/mol
Exact Mass556.24
IUPAC Name1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
SMILESFC(F)(F)c1cc(COC[C@H](c2ccccc2)N2CCN(CCCCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N6O/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-39-18-23(20-6-2-1-3-7-20)38-12-10-37(11-13-38)9-5-4-8-24-33-35-36-34-24/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,33,34,35,36)/t23-/m1/s1
InChIKeyVLROGTSVMJUONC-HSZRJFAPSA-N
XLogP5.14
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.14
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-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The IUPAC name of 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine (CID 20811359) is 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is FC(F)(F)c1cc(COC[C@H](c2ccccc2)N2CCN(CCCCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
The InChIKey is VLROGTSVMJUONC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30F6N6O/c27-25(28,29)21-14-19(15-22(16-21)26(30,31)32)17-39-18-23(20-6-2-1-3-7-20)38-12-10-37(11-13-38)9-5-4-8-24-33-35-36-34-24/h1-3,6-7,14-16,23H,4-5,8-13,17-18H2,(H,33,34,35,36)/t23-/m1/s1.
What are the key properties of 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine?
1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine has a molecular weight of 556.56 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine is sourced from PubChem (CID 20811359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).