1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine

C23H25F2N7O3 — CID 11397586

IUPAC1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine
SMILESCC(n1nnc(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H25F2N7O3/c1-16(23(15-35-23)20-7-2-17(24)14-21(20)25)31-27-22(26-28-31)8-9-29-10-12-30(13-11-29)18-3-5-19(6-4-18)32(33)34/h2-7,14,16H,8-13,15H2,1H3
InChIKeyOTLFTWREZRSMMY-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.71
Rot. Bonds8

About 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine

1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine (PubChem CID 11397586) has the molecular formula C23H25F2N7O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine
PubChem CID11397586
Molecular FormulaC23H25F2N7O3
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine
SMILESCC(n1nnc(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H25F2N7O3/c1-16(23(15-35-23)20-7-2-17(24)14-21(20)25)31-27-22(26-28-31)8-9-29-10-12-30(13-11-29)18-3-5-19(6-4-18)32(33)34/h2-7,14,16H,8-13,15H2,1H3
InChIKeyOTLFTWREZRSMMY-UHFFFAOYSA-N
XLogP2.71
TPSA105.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 11178603
1-(3-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11190696
1-(4-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11213657
1-[2-[1-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
CID 11236021
1-(2-Chlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11248515
1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(2-methoxyphenyl)piperazine
CID 11363397
1-[2-[1-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine
CID 11397587
1-Benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11408415
1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11420808
1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-methoxyphenyl)piperazine
CID 11465562
1-[2-[2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-phenylpiperazine
CID 11751037
1-[2-[1-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 11751492

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine (CID 11397586) is 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine is CC(n1nnc(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is OTLFTWREZRSMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O3/c1-16(23(15-35-23)20-7-2-17(24)14-21(20)25)31-27-22(26-28-31)8-9-29-10-12-30(13-11-29)18-3-5-19(6-4-18)32(33)34/h2-7,14,16H,8-13,15H2,1H3.
What are the key properties of 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine?
1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 485.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 11397586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).