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

C32H31F4N5O2 — CID 58397192

IUPAC5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1
InChIInChI=1S/C32H31F4N5O2/c1-3-24-17-21(10-12-37-24)26-5-4-11-38-31(26)43-25-8-9-28(33)27(19-25)30(42)39-29-18-23(32(34,35)36)7-6-22(29)20-41-15-13-40(2)14-16-41/h4-12,17-19H,3,13-16,20H2,1-2H3,(H,39,42)
InChIKeyOQWXNEWWTCKEPE-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.66
Rot. Bonds8

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

5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58397192) has the molecular formula C32H31F4N5O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58397192
Molecular FormulaC32H31F4N5O2
Molecular Weight593.63 g/mol
Exact Mass593.24
IUPAC Name5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1
InChIInChI=1S/C32H31F4N5O2/c1-3-24-17-21(10-12-37-24)26-5-4-11-38-31(26)43-25-8-9-28(33)27(19-25)30(42)39-29-18-23(32(34,35)36)7-6-22(29)20-41-15-13-40(2)14-16-41/h4-12,17-19H,3,13-16,20H2,1-2H3,(H,39,42)
InChIKeyOQWXNEWWTCKEPE-UHFFFAOYSA-N
XLogP6.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
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
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
2-(Methylamino)pyrimidine 53
CID 23646932
Biarylether amide quinoline, 4b
CID 44472992
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-(2-methyl-5-pyridin-3-ylphenyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 70688556

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58397192) is 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)c2)ccn1.
What is the InChIKey of 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OQWXNEWWTCKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O2/c1-3-24-17-21(10-12-37-24)26-5-4-11-38-31(26)43-25-8-9-28(33)27(19-25)30(42)39-29-18-23(32(34,35)36)7-6-22(29)20-41-15-13-40(2)14-16-41/h4-12,17-19H,3,13-16,20H2,1-2H3,(H,39,42).
What are the key properties of 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 593.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58397192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).