3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C32H32F3N5O2 — CID 58396479

IUPAC3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)ccc2C)ccn1
InChIInChI=1S/C32H32F3N5O2/c1-4-25-18-22(11-13-36-25)26-6-5-12-37-31(26)42-29-19-23(8-7-21(29)2)30(41)38-27-20-24(32(33,34)35)9-10-28(27)40-16-14-39(3)15-17-40/h5-13,18-20H,4,14-17H2,1-3H3,(H,38,41)
InChIKeyNHFBUJVWBGOQJV-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.83
Rot. Bonds7

About 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396479) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58396479
Molecular FormulaC32H32F3N5O2
Molecular Weight575.64 g/mol
Exact Mass575.25
IUPAC Name3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)ccc2C)ccn1
InChIInChI=1S/C32H32F3N5O2/c1-4-25-18-22(11-13-36-25)26-6-5-12-37-31(26)42-29-19-23(8-7-21(29)2)30(41)38-27-20-24(32(33,34)35)9-10-28(27)40-16-14-39(3)15-17-40/h5-13,18-20H,4,14-17H2,1-3H3,(H,38,41)
InChIKeyNHFBUJVWBGOQJV-UHFFFAOYSA-N
XLogP6.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.83
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-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
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
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 56
CID 23646934

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58396479) is 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)ccc2C)ccn1.
What is the InChIKey of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NHFBUJVWBGOQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-4-25-18-22(11-13-36-25)26-6-5-12-37-31(26)42-29-19-23(8-7-21(29)2)30(41)38-27-20-24(32(33,34)35)9-10-28(27)40-16-14-39(3)15-17-40/h5-13,18-20H,4,14-17H2,1-3H3,(H,38,41).
What are the key properties of 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.64 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-4-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).