(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

C20H24ClF2N5O — CID 23625533

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1C
InChIInChI=1S/C20H24ClF2N5O/c1-13-10-26-17(27-18(13)24-2)11-25-12-20(23)5-7-28(8-6-20)19(29)14-3-4-16(22)15(21)9-14/h3-4,9-10,25H,5-8,11-12H2,1-2H3,(H,24,26,27)
InChIKeySWBNDNDMOLRTNE-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.35
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 23625533) has the molecular formula C20H24ClF2N5O and a molecular weight of 423.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID23625533
Molecular FormulaC20H24ClF2N5O
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1C
InChIInChI=1S/C20H24ClF2N5O/c1-13-10-26-17(27-18(13)24-2)11-25-12-20(23)5-7-28(8-6-20)19(29)14-3-4-16(22)15(21)9-14/h3-4,9-10,25H,5-8,11-12H2,1-2H3,(H,24,26,27)
InChIKeySWBNDNDMOLRTNE-UHFFFAOYSA-N
XLogP3.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (CID 23625533) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is SWBNDNDMOLRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O/c1-13-10-26-17(27-18(13)24-2)11-25-12-20(23)5-7-28(8-6-20)19(29)14-3-4-16(22)15(21)9-14/h3-4,9-10,25H,5-8,11-12H2,1-2H3,(H,24,26,27).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 423.90 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-methyl-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23625533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).