4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C31H31F3N6O2 — CID 11505164

IUPAC4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C31H31F3N6O2/c1-21-7-8-22(16-28(21)39-29-26(6-5-10-36-29)27-9-11-35-20-37-27)30(41)38-24-17-23(31(32,33)34)18-25(19-24)42-15-14-40-12-3-2-4-13-40/h5-11,16-20H,2-4,12-15H2,1H3,(H,36,39)(H,38,41)
InChIKeyAZGGLBORBQQGOJ-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.73
Rot. Bonds9

About 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 11505164) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
PubChem CID11505164
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Name4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCCCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C31H31F3N6O2/c1-21-7-8-22(16-28(21)39-29-26(6-5-10-36-29)27-9-11-35-20-37-27)30(41)38-24-17-23(31(32,33)34)18-25(19-24)42-15-14-40-12-3-2-4-13-40/h5-11,16-20H,2-4,12-15H2,1H3,(H,36,39)(H,38,41)
InChIKeyAZGGLBORBQQGOJ-UHFFFAOYSA-N
XLogP6.73
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 11505164) is 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN3CCCCC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
The InChIKey is AZGGLBORBQQGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-21-7-8-22(16-28(21)39-29-26(6-5-10-36-29)27-9-11-35-20-37-27)30(41)38-24-17-23(31(32,33)34)18-25(19-24)42-15-14-40-12-3-2-4-13-40/h5-11,16-20H,2-4,12-15H2,1H3,(H,36,39)(H,38,41).
What are the key properties of 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?
4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 576.62 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 11505164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).