1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

C21H27FN6O — CID 1447118

IUPAC1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN6O/c1-16(2)14-20(21-23-24-25-28(21)15-19-4-3-13-29-19)27-11-9-26(10-12-27)18-7-5-17(22)6-8-18/h3-8,13,16,20H,9-12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyXQSKKBGDVHTDJA-HXUWFJFHSA-N
MW398.49 g/mol
LogP3.36
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine

1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 1447118) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID1447118
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN6O/c1-16(2)14-20(21-23-24-25-28(21)15-19-4-3-13-29-19)27-11-9-26(10-12-27)18-7-5-17(22)6-8-18/h3-8,13,16,20H,9-12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyXQSKKBGDVHTDJA-HXUWFJFHSA-N
XLogP3.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 1447045
1-(2-fluorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210063
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447111
1-[(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3210085
1-(4-fluorophenyl)-4-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 1447272
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-(5-chloro-2-methylphenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210060
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperidine-4-carboxamide
CID 857808
1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 3210126
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470960
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195767

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine (CID 1447118) is 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is CC(C)C[C@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is XQSKKBGDVHTDJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-16(2)14-20(21-23-24-25-28(21)15-19-4-3-13-29-19)27-11-9-26(10-12-27)18-7-5-17(22)6-8-18/h3-8,13,16,20H,9-12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine?
1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 398.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 1447118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).