3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2 — CID 23646931

IUPAC3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIInChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37)
InChIKeyLGDNUDSMQOSWOV-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.63
Rot. Bonds7

About 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 23646931) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID23646931
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIInChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37)
InChIKeyLGDNUDSMQOSWOV-UHFFFAOYSA-N
XLogP6.63
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 23646931) is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1.
What is the InChIKey of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LGDNUDSMQOSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37).
What are the key properties of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 23646931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).