(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

C23H22ClF2N3O2 — CID 10647006

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIInChI=1S/C23H22ClF2N3O2/c24-18-13-16(6-7-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2
InChIKeyCCUGUSMEABKPDB-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.87
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10647006) has the molecular formula C23H22ClF2N3O2 and a molecular weight of 445.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10647006
Molecular FormulaC23H22ClF2N3O2
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIInChI=1S/C23H22ClF2N3O2/c24-18-13-16(6-7-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2
InChIKeyCCUGUSMEABKPDB-UHFFFAOYSA-N
XLogP4.87
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.87
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-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 10647006) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is CCUGUSMEABKPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O2/c24-18-13-16(6-7-19(18)25)22(30)29-10-8-23(26,9-11-29)15-27-14-17-3-1-4-20(28-17)21-5-2-12-31-21/h1-7,12-13,27H,8-11,14-15H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 445.90 g/mol, XLogP of 4.87, 6 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-fluoro-4-[[[6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10647006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).