4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C82H94F10N18O15S3 — CID 159792137

IUPAC4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S.C27H30F4N6O5S.C27H31F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19;1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40;1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35);5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyNIRSDSMNYTZBGO-UHFFFAOYSA-N
MW1857.95 g/mol
LogP13.31
Rot. Bonds28

About 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159792137) has the molecular formula C82H94F10N18O15S3 and a molecular weight of 1857.95 g/mol. Its IUPAC name is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159792137
Molecular FormulaC82H94F10N18O15S3
Molecular Weight1857.95 g/mol
Exact Mass1856.61
IUPAC Name4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCN(c1ccccc1Oc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S.C27H30F4N6O5S.C27H31F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19;1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40;1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35);5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyNIRSDSMNYTZBGO-UHFFFAOYSA-N
XLogP13.31
TPSA377.97 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.95
LogP ≤ 513.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

2-fluoro-5-methoxy-4-[[4-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58525378
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 161461982
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58506313
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
CID 89070558
CID 89070558
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90290773
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208509
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67411530

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 159792137) is 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CCN(c1ccccc1Oc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F)S(C)(=O)=O.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is NIRSDSMNYTZBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5S.C27H30F4N6O5S.C27H31F3N6O5S/c1-5-37(43(4,39)40)22-8-6-7-9-23(22)42-26-20(28(29,30)31)17-32-27(35-26)34-21-11-10-18(16-24(21)41-3)25(38)33-19-12-14-36(2)15-13-19;1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40;1-35-13-11-18(12-14-35)32-24(37)17-9-10-20(23(15-17)40-3)33-26-31-16-19(27(28,29)30)25(34-26)41-22-8-6-5-7-21(22)36(2)42(4,38)39/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,33,38)(H,32,34,35);5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15-16,18H,11-14H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1857.95 g/mol, XLogP of 13.31, 28 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159792137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).