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

C20H24ClF2N5O — CID 23625705

IUPAC(3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H24ClF2N5O/c1-27(2)18-5-8-25-17(26-18)12-24-13-20(23)6-9-28(10-7-20)19(29)14-3-4-16(22)15(21)11-14/h3-5,8,11,24H,6-7,9-10,12-13H2,1-2H3
InChIKeyWWWGSEBHOSQKPN-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.07
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 23625705) has the molecular formula C20H24ClF2N5O and a molecular weight of 423.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
PubChem CID23625705
Molecular FormulaC20H24ClF2N5O
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
SMILESCN(C)c1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H24ClF2N5O/c1-27(2)18-5-8-25-17(26-18)12-24-13-20(23)6-9-28(10-7-20)19(29)14-3-4-16(22)15(21)11-14/h3-5,8,11,24H,6-7,9-10,12-13H2,1-2H3
InChIKeyWWWGSEBHOSQKPN-UHFFFAOYSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 23625705) is (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CN(C)c1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
The InChIKey is WWWGSEBHOSQKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O/c1-27(2)18-5-8-25-17(26-18)12-24-13-20(23)6-9-28(10-7-20)19(29)14-3-4-16(22)15(21)11-14/h3-5,8,11,24H,6-7,9-10,12-13H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 423.90 g/mol, XLogP of 3.07, 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-[[[4-(dimethylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 23625705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).