4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

C25H34FN7 — CID 3210367

IUPAC4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN7/c1-19(2)13-14-33-25(27-28-29-33)24(20-9-11-21(12-10-20)30(3)4)32-17-15-31(16-18-32)23-8-6-5-7-22(23)26/h5-12,19,24H,13-18H2,1-4H3
InChIKeySCYQCNKNTMPDAJ-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.84
Rot. Bonds8

About 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 3210367) has the molecular formula C25H34FN7 and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
PubChem CID3210367
Molecular FormulaC25H34FN7
Molecular Weight451.59 g/mol
Exact Mass451.29
IUPAC Name4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H34FN7/c1-19(2)13-14-33-25(27-28-29-33)24(20-9-11-21(12-10-20)30(3)4)32-17-15-31(16-18-32)23-8-6-5-7-22(23)26/h5-12,19,24H,13-18H2,1-4H3
InChIKeySCYQCNKNTMPDAJ-UHFFFAOYSA-N
XLogP3.84
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 6603053
1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 855592
1-[(R)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448688
1-[(S)-(4-chlorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448690
1-(2-fluorophenyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210282
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
1-(2-fluorophenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447798
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098170
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443
1-(2-fluorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098168

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (CID 3210367) is 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is SCYQCNKNTMPDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7/c1-19(2)13-14-33-25(27-28-29-33)24(20-9-11-21(12-10-20)30(3)4)32-17-15-31(16-18-32)23-8-6-5-7-22(23)26/h5-12,19,24H,13-18H2,1-4H3.
What are the key properties of 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 451.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3210367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).