4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H26F5N5O4 — CID 88944089

IUPAC4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(COc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C27H26F5N5O4/c1-13(38)16-11-33-27(36-18(16)12-41-25-23(31)21(29)20(28)22(30)24(25)32)35-17-5-4-14(10-19(17)40-3)26(39)34-15-6-8-37(2)9-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYISRDDWZSXCTTG-UHFFFAOYSA-N
MW579.53 g/mol
LogP4.53
Rot. Bonds9

About 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 88944089) has the molecular formula C27H26F5N5O4 and a molecular weight of 579.53 g/mol. Its IUPAC name is 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID88944089
Molecular FormulaC27H26F5N5O4
Molecular Weight579.53 g/mol
Exact Mass579.19
IUPAC Name4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(COc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C27H26F5N5O4/c1-13(38)16-11-33-27(36-18(16)12-41-25-23(31)21(29)20(28)22(30)24(25)32)35-17-5-4-14(10-19(17)40-3)26(39)34-15-6-8-37(2)9-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYISRDDWZSXCTTG-UHFFFAOYSA-N
XLogP4.53
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide 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 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 88944089) is 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(C)=O)c(COc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YISRDDWZSXCTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N5O4/c1-13(38)16-11-33-27(36-18(16)12-41-25-23(31)21(29)20(28)22(30)24(25)32)35-17-5-4-14(10-19(17)40-3)26(39)34-15-6-8-37(2)9-7-15/h4-5,10-11,15H,6-9,12H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 579.53 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-acetyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 88944089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).