(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C18H18Cl2F2N4O — CID 23625383

IUPAC(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H18Cl2F2N4O/c19-13-8-24-16(25-9-13)10-23-11-18(22)3-5-26(6-4-18)17(27)12-1-2-15(21)14(20)7-12/h1-2,7-9,23H,3-6,10-11H2
InChIKeyFEAAZFFFIOUJCT-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.66
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625383) has the molecular formula C18H18Cl2F2N4O and a molecular weight of 415.27 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID23625383
Molecular FormulaC18H18Cl2F2N4O
Molecular Weight415.27 g/mol
Exact Mass414.08
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H18Cl2F2N4O/c19-13-8-24-16(25-9-13)10-23-11-18(22)3-5-26(6-4-18)17(27)12-1-2-15(21)14(20)7-12/h1-2,7-9,23H,3-6,10-11H2
InChIKeyFEAAZFFFIOUJCT-UHFFFAOYSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625383) is (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(Cl)cn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is FEAAZFFFIOUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N4O/c19-13-8-24-16(25-9-13)10-23-11-18(22)3-5-26(6-4-18)17(27)12-1-2-15(21)14(20)7-12/h1-2,7-9,23H,3-6,10-11H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 415.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[[(5-chloropyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).