3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea

C21H24ClFN4O2 — CID 10295548

IUPAC3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-3-19(28)27-9-7-17(8-10-27)26(2)21(29)25-16-12-18(22)20(24-13-16)14-5-4-6-15(23)11-14/h4-6,11-13,17H,3,7-10H2,1-2H3,(H,25,29)
InChIKeyCFTDEVKIVWYZCB-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.41
Rot. Bonds4

About 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea

3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (PubChem CID 10295548) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
PubChem CID10295548
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1
InChIInChI=1S/C21H24ClFN4O2/c1-3-19(28)27-9-7-17(8-10-27)26(2)21(29)25-16-12-18(22)20(24-13-16)14-5-4-6-15(23)11-14/h4-6,11-13,17H,3,7-10H2,1-2H3,(H,25,29)
InChIKeyCFTDEVKIVWYZCB-UHFFFAOYSA-N
XLogP4.41
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea (CID 10295548) is 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea is CCC(=O)N1CCC(N(C)C(=O)Nc2cnc(-c3cccc(F)c3)c(Cl)c2)CC1.
What is the InChIKey of 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
The InChIKey is CFTDEVKIVWYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-3-19(28)27-9-7-17(8-10-27)26(2)21(29)25-16-12-18(22)20(24-13-16)14-5-4-6-15(23)11-14/h4-6,11-13,17H,3,7-10H2,1-2H3,(H,25,29).
What are the key properties of 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea?
3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 418.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 10295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).