1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride

C20H30ClFN6O — CID 171668338

IUPAC1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
SMILESCC(C)C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C20H29FN6O.ClH/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17;/h5-8,15,18-19H,3-4,9-14H2,1-2H3;1H
InChIKeyKNZJWMNRDIBCRR-UHFFFAOYSA-N
MW424.95 g/mol
LogP2.93
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride

1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride (PubChem CID 171668338) has the molecular formula C20H30ClFN6O and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
PubChem CID171668338
Molecular FormulaC20H30ClFN6O
Molecular Weight424.95 g/mol
Exact Mass424.22
IUPAC Name1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
SMILESCC(C)C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C20H29FN6O.ClH/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17;/h5-8,15,18-19H,3-4,9-14H2,1-2H3;1H
InChIKeyKNZJWMNRDIBCRR-UHFFFAOYSA-N
XLogP2.93
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-(4-fluorophenyl)-4-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 23913682
1-(4-fluorophenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 7388814
1-(4-fluorophenyl)-4-[(S)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389056
1-(4-fluorophenyl)-4-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-phenylmethyl]piperazine
CID 7389059
1-(4-fluorophenyl)-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209522
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175188
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149406
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145407
1-ethyl-4-[(4-fluorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209548

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride (CID 171668338) is 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride is CC(C)C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The InChIKey is KNZJWMNRDIBCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O.ClH/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17;/h5-8,15,18-19H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171668338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).