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

C27H36FN7O — CID 22350237

IUPAC1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2(C)C)cc(-c2nnnn2C)c1
InChIInChI=1S/C27H36FN7O/c1-5-18-14-20(25-32-33-34-35(25)4)16-22(15-18)30-26(36)31-24(23-17-29-13-12-27(23,2)3)11-8-19-6-9-21(28)10-7-19/h6-7,9-10,14-16,23-24,29H,5,8,11-13,17H2,1-4H3,(H2,30,31,36)
InChIKeyIGUGUCCCQVQFEY-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.34
Rot. Bonds8

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

1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 22350237) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID22350237
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2(C)C)cc(-c2nnnn2C)c1
InChIInChI=1S/C27H36FN7O/c1-5-18-14-20(25-32-33-34-35(25)4)16-22(15-18)30-26(36)31-24(23-17-29-13-12-27(23,2)3)11-8-19-6-9-21(28)10-7-19/h6-7,9-10,14-16,23-24,29H,5,8,11-13,17H2,1-4H3,(H2,30,31,36)
InChIKeyIGUGUCCCQVQFEY-UHFFFAOYSA-N
XLogP4.34
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 22350237) is 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is CCc1cc(NC(=O)NC(CCc2ccc(F)cc2)C2CNCCC2(C)C)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is IGUGUCCCQVQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-5-18-14-20(25-32-33-34-35(25)4)16-22(15-18)30-26(36)31-24(23-17-29-13-12-27(23,2)3)11-8-19-6-9-21(28)10-7-19/h6-7,9-10,14-16,23-24,29H,5,8,11-13,17H2,1-4H3,(H2,30,31,36).
What are the key properties of 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 493.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4-dimethylpiperidin-3-yl)-3-(4-fluorophenyl)propyl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 22350237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).