1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine

C18H27FN6 — CID 855592

IUPAC1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCC(C)CCn1nnnc1[C@H](c1ccccc1F)N1CCN(C)CC1
InChIInChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-6-4-5-7-16(15)19)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyMFINMVBRSLUOQE-KRWDZBQOSA-N
MW346.45 g/mol
LogP2.20
Rot. Bonds6

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

1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 855592) has the molecular formula C18H27FN6 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID855592
Molecular FormulaC18H27FN6
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCC(C)CCn1nnnc1[C@H](c1ccccc1F)N1CCN(C)CC1
InChIInChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-6-4-5-7-16(15)19)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyMFINMVBRSLUOQE-KRWDZBQOSA-N
XLogP2.20
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209891
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-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
1-ethyl-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 3209372
4-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3210367
1-[(R)-(2-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1449183
1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500
1-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 7391700
1-methyl-4-[(1S)-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]piperazine
CID 857085
1-[(R)-[1-(3-methylbutyl)tetrazol-5-yl]-phenylmethyl]-4-prop-2-enylpiperazine
CID 1448652

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine (CID 855592) is 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine is CC(C)CCn1nnnc1[C@H](c1ccccc1F)N1CCN(C)CC1.
What is the InChIKey of 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is MFINMVBRSLUOQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27FN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-6-4-5-7-16(15)19)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 346.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 855592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).