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

C30H29F3N6O2 — CID 11376424

IUPAC4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H29F3N6O2/c1-19-5-7-22(17-26(19)38-29-35-13-9-25(37-29)21-4-3-12-34-18-21)36-28(40)20-6-8-27(24(16-20)30(31,32)33)41-23-10-14-39(2)15-11-23/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyJIUFANDTCYYEOV-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.33
Rot. Bonds7

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

4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11376424) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11376424
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H29F3N6O2/c1-19-5-7-22(17-26(19)38-29-35-13-9-25(37-29)21-4-3-12-34-18-21)36-28(40)20-6-8-27(24(16-20)30(31,32)33)41-23-10-14-39(2)15-11-23/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3,(H,36,40)(H,35,37,38)
InChIKeyJIUFANDTCYYEOV-UHFFFAOYSA-N
XLogP6.33
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11376424) is 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JIUFANDTCYYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-19-5-7-22(17-26(19)38-29-35-13-9-25(37-29)21-4-3-12-34-18-21)36-28(40)20-6-8-27(24(16-20)30(31,32)33)41-23-10-14-39(2)15-11-23/h3-9,12-13,16-18,23H,10-11,14-15H2,1-2H3,(H,36,40)(H,35,37,38).
What are the key properties of 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)oxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11376424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).