1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

C20H24ClFN4O — CID 46884463

IUPAC1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClFN4O/c1-2-25-11-9-18(10-12-25)26(19-8-5-16(21)14-23-19)20(27)24-13-15-3-6-17(22)7-4-15/h3-8,14,18H,2,9-13H2,1H3,(H,24,27)
InChIKeyHVPUGUKUEQHDMX-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.07
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 46884463) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID46884463
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H24ClFN4O/c1-2-25-11-9-18(10-12-25)26(19-8-5-16(21)14-23-19)20(27)24-13-15-3-6-17(22)7-4-15/h3-8,14,18H,2,9-13H2,1H3,(H,24,27)
InChIKeyHVPUGUKUEQHDMX-UHFFFAOYSA-N
XLogP4.07
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea (CID 46884463) is 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is HVPUGUKUEQHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-2-25-11-9-18(10-12-25)26(19-8-5-16(21)14-23-19)20(27)24-13-15-3-6-17(22)7-4-15/h3-8,14,18H,2,9-13H2,1H3,(H,24,27).
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 390.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 46884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).