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

C20H23ClF2N4O — CID 23625702

IUPAC(3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H23ClF2N4O/c1-2-14-10-25-18(26-11-14)12-24-13-20(23)5-7-27(8-6-20)19(28)15-3-4-17(22)16(21)9-15/h3-4,9-11,24H,2,5-8,12-13H2,1H3
InChIKeyKOMOTGZFANWMQH-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.57
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625702) has the molecular formula C20H23ClF2N4O and a molecular weight of 408.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID23625702
Molecular FormulaC20H23ClF2N4O
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCCc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H23ClF2N4O/c1-2-14-10-25-18(26-11-14)12-24-13-20(23)5-7-27(8-6-20)19(28)15-3-4-17(22)16(21)9-15/h3-4,9-11,24H,2,5-8,12-13H2,1H3
InChIKeyKOMOTGZFANWMQH-UHFFFAOYSA-N
XLogP3.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.57
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-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625702) is (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CCc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is KOMOTGZFANWMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-2-14-10-25-18(26-11-14)12-24-13-20(23)5-7-27(8-6-20)19(28)15-3-4-17(22)16(21)9-15/h3-4,9-11,24H,2,5-8,12-13H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 408.88 g/mol, XLogP of 3.57, 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-[[(5-ethylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).