1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

C25H25ClF3N5O3 — CID 142748522

IUPAC1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2cnc(Nc3cccc(Cl)c3)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C25H25ClF3N5O3/c1-36-20-7-6-15(12-21(20)37-2)19-14-30-24(32-18-5-3-4-16(26)13-18)33-22(19)31-17-8-10-34(11-9-17)23(35)25(27,28)29/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,31,32,33)
InChIKeyVPEBETSCTWIJQZ-UHFFFAOYSA-N
MW535.95 g/mol
LogP5.52
Rot. Bonds7

About 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 142748522) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID142748522
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2cnc(Nc3cccc(Cl)c3)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cc1OC
InChIInChI=1S/C25H25ClF3N5O3/c1-36-20-7-6-15(12-21(20)37-2)19-14-30-24(32-18-5-3-4-16(26)13-18)33-22(19)31-17-8-10-34(11-9-17)23(35)25(27,28)29/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,31,32,33)
InChIKeyVPEBETSCTWIJQZ-UHFFFAOYSA-N
XLogP5.52
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 142748522) is 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is COc1ccc(-c2cnc(Nc3cccc(Cl)c3)nc2NC2CCN(C(=O)C(F)(F)F)CC2)cc1OC.
What is the InChIKey of 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VPEBETSCTWIJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-36-20-7-6-15(12-21(20)37-2)19-14-30-24(32-18-5-3-4-16(26)13-18)33-22(19)31-17-8-10-34(11-9-17)23(35)25(27,28)29/h3-7,12-14,17H,8-11H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 535.95 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chloroanilino)-5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142748522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).