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

C19H21ClF2N4O — CID 10453264

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nn1
InChIInChI=1S/C19H21ClF2N4O/c1-13-2-4-15(25-24-13)11-23-12-19(22)6-8-26(9-7-19)18(27)14-3-5-17(21)16(20)10-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyUDSFREKDDUDKDN-UHFFFAOYSA-N
MW394.85 g/mol
LogP3.31
Rot. Bonds5

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

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10453264) has the molecular formula C19H21ClF2N4O and a molecular weight of 394.85 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10453264
Molecular FormulaC19H21ClF2N4O
Molecular Weight394.85 g/mol
Exact Mass394.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nn1
InChIInChI=1S/C19H21ClF2N4O/c1-13-2-4-15(25-24-13)11-23-12-19(22)6-8-26(9-7-19)18(27)14-3-5-17(21)16(20)10-14/h2-5,10,23H,6-9,11-12H2,1H3
InChIKeyUDSFREKDDUDKDN-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.31
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-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone (CID 10453264) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nn1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is UDSFREKDDUDKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O/c1-13-2-4-15(25-24-13)11-23-12-19(22)6-8-26(9-7-19)18(27)14-3-5-17(21)16(20)10-14/h2-5,10,23H,6-9,11-12H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 394.85 g/mol, XLogP of 3.31, 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-fluoro-4-[[(6-methylpyridazin-3-yl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10453264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).