1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea

C21H23F2N7O — CID 651222

IUPAC1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F2N7O/c22-16-7-5-15(6-8-16)13-30-20(26-27-28-30)14-29-11-9-17(10-12-29)24-21(31)25-19-4-2-1-3-18(19)23/h1-8,17H,9-14H2,(H2,24,25,31)
InChIKeyPIHLSLLZDWGGBG-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.79
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea

1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea (PubChem CID 651222) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea
PubChem CID651222
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F2N7O/c22-16-7-5-15(6-8-16)13-30-20(26-27-28-30)14-29-11-9-17(10-12-29)24-21(31)25-19-4-2-1-3-18(19)23/h1-8,17H,9-14H2,(H2,24,25,31)
InChIKeyPIHLSLLZDWGGBG-UHFFFAOYSA-N
XLogP2.79
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea (CID 651222) is 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea is O=C(Nc1ccccc1F)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea?
The InChIKey is PIHLSLLZDWGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O/c22-16-7-5-15(6-8-16)13-30-20(26-27-28-30)14-29-11-9-17(10-12-29)24-21(31)25-19-4-2-1-3-18(19)23/h1-8,17H,9-14H2,(H2,24,25,31).
What are the key properties of 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea?
1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea has a molecular weight of 427.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 651222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).