3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C29H28FN5O2 — CID 122287927

IUPAC3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C29H28FN5O2/c1-20-18-27(35-16-3-2-4-17-35)34-29(31-20)33-24-12-10-23(11-13-24)32-28(36)21-6-5-7-26(19-21)37-25-14-8-22(30)9-15-25/h5-15,18-19H,2-4,16-17H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyNKHDMNXZUCXVJQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.70
Rot. Bonds7

About 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 122287927) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID122287927
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C29H28FN5O2/c1-20-18-27(35-16-3-2-4-17-35)34-29(31-20)33-24-12-10-23(11-13-24)32-28(36)21-6-5-7-26(19-21)37-25-14-8-22(30)9-15-25/h5-15,18-19H,2-4,16-17H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyNKHDMNXZUCXVJQ-UHFFFAOYSA-N
XLogP6.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 122287927) is 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is NKHDMNXZUCXVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-20-18-27(35-16-3-2-4-17-35)34-29(31-20)33-24-12-10-23(11-13-24)32-28(36)21-6-5-7-26(19-21)37-25-14-8-22(30)9-15-25/h5-15,18-19H,2-4,16-17H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 497.57 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122287927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).