4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline

C23H29FN6 — CID 647235

IUPAC4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6/c1-17-12-14-29(15-13-17)22(19-6-10-21(11-7-19)28(2)3)23-25-26-27-30(23)16-18-4-8-20(24)9-5-18/h4-11,17,22H,12-16H2,1-3H3
InChIKeyYOUVSYQBNNLMQM-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.75
Rot. Bonds6

About 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline

4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 647235) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
PubChem CID647235
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6/c1-17-12-14-29(15-13-17)22(19-6-10-21(11-7-19)28(2)3)23-25-26-27-30(23)16-18-4-8-20(24)9-5-18/h4-11,17,22H,12-16H2,1-3H3
InChIKeyYOUVSYQBNNLMQM-UHFFFAOYSA-N
XLogP3.75
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-((1-benzyl-1H-tetrazol-5-yl)(4-(4-methylpiperazin-1-yl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159636
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
1-[[1-(3-Methylbutyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448648
1-(4-Fluorophenyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 1448649
4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)phenyl)morpholine
CID 44159519
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
1-[1-(1-Cyclopentyl-5-tetrazolyl)-2-methylpropyl]-4-(2-fluorophenyl)piperazine
CID 647539
1-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-propyl]-4-phenyl-piperazine
CID 647993
4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-pyrrolidin-1-yl-phenyl)-methyl]-morpholine
CID 648818
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-benzonitrile
CID 651969

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline (CID 647235) is 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline is CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is YOUVSYQBNNLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6/c1-17-12-14-29(15-13-17)22(19-6-10-21(11-7-19)28(2)3)23-25-26-27-30(23)16-18-4-8-20(24)9-5-18/h4-11,17,22H,12-16H2,1-3H3.
What are the key properties of 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline?
4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 408.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 647235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).