1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea

C26H34FN7O — CID 22350233

IUPAC1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea
SMILESCCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2C)cc(-c2nnnn2C)c1
InChIInChI=1S/C26H34FN7O/c1-4-18-13-20(25-31-32-33-34(25)3)15-22(14-18)29-26(35)30-24(23-16-28-12-11-17(23)2)10-7-19-5-8-21(27)9-6-19/h5-6,8-9,13-15,17,23-24,28H,4,7,10-12,16H2,1-3H3,(H2,29,30,35)
InChIKeyXHMCAORUZDBMMH-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.95
Rot. Bonds8

About 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea

1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea (PubChem CID 22350233) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea
PubChem CID22350233
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC Name1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea
SMILESCCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2C)cc(-c2nnnn2C)c1
InChIInChI=1S/C26H34FN7O/c1-4-18-13-20(25-31-32-33-34(25)3)15-22(14-18)29-26(35)30-24(23-16-28-12-11-17(23)2)10-7-19-5-8-21(27)9-6-19/h5-6,8-9,13-15,17,23-24,28H,4,7,10-12,16H2,1-3H3,(H2,29,30,35)
InChIKeyXHMCAORUZDBMMH-UHFFFAOYSA-N
XLogP3.95
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea?
The IUPAC name of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea (CID 22350233) is 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea.
What is the SMILES notation for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea?
The canonical SMILES for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea is CCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2C)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea?
The InChIKey is XHMCAORUZDBMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-4-18-13-20(25-31-32-33-34(25)3)15-22(14-18)29-26(35)30-24(23-16-28-12-11-17(23)2)10-7-19-5-8-21(27)9-6-19/h5-6,8-9,13-15,17,23-24,28H,4,7,10-12,16H2,1-3H3,(H2,29,30,35).
What are the key properties of 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea?
1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea has a molecular weight of 479.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl]urea is sourced from PubChem (CID 22350233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).