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

C19H21ClF2N4O2 — CID 23626164

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-28-17-4-7-24-16(25-17)11-23-12-19(22)5-8-26(9-6-19)18(27)13-2-3-15(21)14(20)10-13/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3
InChIKeySMNUZCNGNRFUPE-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.01
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 23626164) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID23626164
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-28-17-4-7-24-16(25-17)11-23-12-19(22)5-8-26(9-6-19)18(27)13-2-3-15(21)14(20)10-13/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3
InChIKeySMNUZCNGNRFUPE-UHFFFAOYSA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone (CID 23626164) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone is COc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is SMNUZCNGNRFUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-28-17-4-7-24-16(25-17)11-23-12-19(22)5-8-26(9-6-19)18(27)13-2-3-15(21)14(20)10-13/h2-4,7,10,23H,5-6,8-9,11-12H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 410.85 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23626164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).