1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine

C22H27FN6O — CID 648618

IUPAC1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1
InChIInChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3
InChIKeyBHLLCKFORWOZCK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.31
Rot. Bonds6

About 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine

1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 648618) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID648618
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1
InChIInChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3
InChIKeyBHLLCKFORWOZCK-UHFFFAOYSA-N
XLogP3.31
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
CID 4519665
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-(2-Ethoxy-phenyl)-3-[9-(1-phenethyl-1H-tetrazol-5-ylmethyl)-9-aza-bicyclo[3.3.1]non-3-yl]-urea
CID 647224
1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 648069
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-{(2,4-Dimethoxy-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 649413
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 651386
1-{(4-Methoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 653553
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-4-phenyl-piperazine
CID 654297
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-4-(2-methoxy-phenyl)-piperazine
CID 655487

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine (CID 648618) is 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C(c2ccc(F)cc2)c2nnnn2C(C)C)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is BHLLCKFORWOZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine?
1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 410.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 648618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).