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

C30H27ClF3N5O2 — CID 58396254

IUPAC4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C30H27ClF3N5O2/c1-2-27-35-14-12-23(37-27)21-7-6-13-36-29(21)41-26-17-19(8-10-22(26)31)28(40)38-24-18-20(30(32,33)34)9-11-25(24)39-15-4-3-5-16-39/h6-14,17-18H,2-5,15-16H2,1H3,(H,38,40)
InChIKeyHGOXSADFACDVLM-UHFFFAOYSA-N
MW582.03 g/mol
LogP7.81
Rot. Bonds7

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

4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396254) has the molecular formula C30H27ClF3N5O2 and a molecular weight of 582.03 g/mol. Its IUPAC name is 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396254
Molecular FormulaC30H27ClF3N5O2
Molecular Weight582.03 g/mol
Exact Mass581.18
IUPAC Name4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C30H27ClF3N5O2/c1-2-27-35-14-12-23(37-27)21-7-6-13-36-29(21)41-26-17-19(8-10-22(26)31)28(40)38-24-18-20(30(32,33)34)9-11-25(24)39-15-4-3-5-16-39/h6-14,17-18H,2-5,15-16H2,1H3,(H,38,40)
InChIKeyHGOXSADFACDVLM-UHFFFAOYSA-N
XLogP7.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.03
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
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
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109000

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58396254) is 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CCc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HGOXSADFACDVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O2/c1-2-27-35-14-12-23(37-27)21-7-6-13-36-29(21)41-26-17-19(8-10-22(26)31)28(40)38-24-18-20(30(32,33)34)9-11-25(24)39-15-4-3-5-16-39/h6-14,17-18H,2-5,15-16H2,1H3,(H,38,40).
What are the key properties of 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.03 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).