1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C27H34FN7O2 — CID 22318281

IUPAC1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)NC2COCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H34FN7O2/c1-34-26(31-32-33-34)21-5-2-6-24(15-21)29-27(36)30-25-18-37-13-11-22(25)17-35-12-3-4-20(16-35)14-19-7-9-23(28)10-8-19/h2,5-10,15,20,22,25H,3-4,11-14,16-18H2,1H3,(H2,29,30,36)
InChIKeyQGRAYIFHEWOOPH-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 22318281) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID22318281
Molecular FormulaC27H34FN7O2
Molecular Weight507.61 g/mol
Exact Mass507.28
IUPAC Name1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCn1nnnc1-c1cccc(NC(=O)NC2COCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C27H34FN7O2/c1-34-26(31-32-33-34)21-5-2-6-24(15-21)29-27(36)30-25-18-37-13-11-22(25)17-35-12-3-4-20(16-35)14-19-7-9-23(28)10-8-19/h2,5-10,15,20,22,25H,3-4,11-14,16-18H2,1H3,(H2,29,30,36)
InChIKeyQGRAYIFHEWOOPH-UHFFFAOYSA-N
XLogP3.50
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69488792
1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 91399678
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-[(2S)-1-[tert-butyl(methyl)amino]-4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 90764877
1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide
CID 157253940
1-(3-acetylphenyl)-3-[4-fluoro-2-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea
CID 75184826
1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 44570581
1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen
CID 158454361
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(oxane-4-carbonyl)piperidin-3-yl]urea
CID 87978641
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
CID 22393367
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979836

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 22318281) is 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is Cn1nnnc1-c1cccc(NC(=O)NC2COCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is QGRAYIFHEWOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-34-26(31-32-33-34)21-5-2-6-24(15-21)29-27(36)30-25-18-37-13-11-22(25)17-35-12-3-4-20(16-35)14-19-7-9-23(28)10-8-19/h2,5-10,15,20,22,25H,3-4,11-14,16-18H2,1H3,(H2,29,30,36).
What are the key properties of 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 507.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 22318281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).