1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine

C25H33FN6O — CID 3209814

IUPAC1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN6O/c1-19(2)16-23(25-27-28-29-32(25)17-20-8-10-22(26)11-9-20)31-14-12-30(13-15-31)18-21-6-4-5-7-24(21)33-3/h4-11,19,23H,12-18H2,1-3H3
InChIKeyKBMDEDDVJXUQHI-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.77
Rot. Bonds9

About 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine

1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine (PubChem CID 3209814) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine
PubChem CID3209814
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC Name1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN6O/c1-19(2)16-23(25-27-28-29-32(25)17-20-8-10-22(26)11-9-20)31-14-12-30(13-15-31)18-21-6-4-5-7-24(21)33-3/h4-11,19,23H,12-18H2,1-3H3
InChIKeyKBMDEDDVJXUQHI-UHFFFAOYSA-N
XLogP3.77
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-1,2,3,4-tetrahydro-isoquinoline
CID 9549627
(2S,3S)-N-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10547681
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-((1-benzyl-1H-tetrazol-5-yl)(4-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44158590
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-azepane
CID 646332
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-4-methyl-piperidine
CID 646517
1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 650070
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine (CID 3209814) is 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine is COc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine?
The InChIKey is KBMDEDDVJXUQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-19(2)16-23(25-27-28-29-32(25)17-20-8-10-22(26)11-9-20)31-14-12-30(13-15-31)18-21-6-4-5-7-24(21)33-3/h4-11,19,23H,12-18H2,1-3H3.
What are the key properties of 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine?
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine has a molecular weight of 452.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-[(2-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3209814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).