4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H27F3N6O — CID 140526540

IUPAC4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(N)=O)c(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H27F3N6O/c1-18-7-9-21(27(33)39)25(26(18)37-28-35-13-11-23(36-28)20-6-5-12-34-17-20)19-8-10-24(22(16-19)29(30,31)32)38-14-3-2-4-15-38/h5-13,16-17H,2-4,14-15H2,1H3,(H2,33,39)(H,35,36,37)
InChIKeyLTHOPLICKLDHMS-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.37
Rot. Bonds6

About 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 140526540) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID140526540
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(N)=O)c(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H27F3N6O/c1-18-7-9-21(27(33)39)25(26(18)37-28-35-13-11-23(36-28)20-6-5-12-34-17-20)19-8-10-24(22(16-19)29(30,31)32)38-14-3-2-4-15-38/h5-13,16-17H,2-4,14-15H2,1H3,(H2,33,39)(H,35,36,37)
InChIKeyLTHOPLICKLDHMS-UHFFFAOYSA-N
XLogP6.37
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 140526540) is 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(N)=O)c(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)c1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is LTHOPLICKLDHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-18-7-9-21(27(33)39)25(26(18)37-28-35-13-11-23(36-28)20-6-5-12-34-17-20)19-8-10-24(22(16-19)29(30,31)32)38-14-3-2-4-15-38/h5-13,16-17H,2-4,14-15H2,1H3,(H2,33,39)(H,35,36,37).
What are the key properties of 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 532.57 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 140526540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).