N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C81H80F9N17O14 — CID 157436905

IUPACN-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H31F3N6O5.C29H29F3N6O4.C23H20F3N5O5/c1-37-16-18-4-3-5-22(24(18)27(37)41)43-26-20(29(30,31)32)15-33-28(36-26)35-21-7-6-17(14-23(21)42-2)25(40)34-19-8-10-38(11-9-19)12-13-39;1-16-13-18(25(40)34-20-9-11-38(12-10-20)17(2)39)7-8-22(16)35-28-33-14-21(29(30,31)32)26(36-28)42-23-6-4-5-19-15-37(3)27(41)24(19)23;1-31-11-13-5-4-6-16(18(13)21(31)33)36-20-14(23(24,25)26)10-27-22(29-20)28-15-8-7-12(9-17(15)34-2)19(32)30-35-3/h3-7,14-15,19,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36);4-8,13-14,20H,9-12,15H2,1-3H3,(H,34,40)(H,33,35,36);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyBRFFJIBAQSIJMV-UHFFFAOYSA-N
MW1686.62 g/mol
LogP12.39
Rot. Bonds22

About N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 157436905) has the molecular formula C81H80F9N17O14 and a molecular weight of 1686.62 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID157436905
Molecular FormulaC81H80F9N17O14
Molecular Weight1686.62 g/mol
Exact Mass1685.59
IUPAC NameN-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H31F3N6O5.C29H29F3N6O4.C23H20F3N5O5/c1-37-16-18-4-3-5-22(24(18)27(37)41)43-26-20(29(30,31)32)15-33-28(36-26)35-21-7-6-17(14-23(21)42-2)25(40)34-19-8-10-38(11-9-19)12-13-39;1-16-13-18(25(40)34-20-9-11-38(12-10-20)17(2)39)7-8-22(16)35-28-33-14-21(29(30,31)32)26(36-28)42-23-6-4-5-19-15-37(3)27(41)24(19)23;1-31-11-13-5-4-6-16(18(13)21(31)33)36-20-14(23(24,25)26)10-27-22(29-20)28-15-8-7-12(9-17(15)34-2)19(32)30-35-3/h3-7,14-15,19,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36);4-8,13-14,20H,9-12,15H2,1-3H3,(H,34,40)(H,33,35,36);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyBRFFJIBAQSIJMV-UHFFFAOYSA-N
XLogP12.39
TPSA360.82 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.62
LogP ≤ 512.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46196526
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46207955
4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide
CID 46208090
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
CID 46208359
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 46208360
N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208480
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522514
2-fluoro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522537
3-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522546
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 58522553

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 157436905) is N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(=O)N1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BRFFJIBAQSIJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O5.C29H29F3N6O4.C23H20F3N5O5/c1-37-16-18-4-3-5-22(24(18)27(37)41)43-26-20(29(30,31)32)15-33-28(36-26)35-21-7-6-17(14-23(21)42-2)25(40)34-19-8-10-38(11-9-19)12-13-39;1-16-13-18(25(40)34-20-9-11-38(12-10-20)17(2)39)7-8-22(16)35-28-33-14-21(29(30,31)32)26(36-28)42-23-6-4-5-19-15-37(3)27(41)24(19)23;1-31-11-13-5-4-6-16(18(13)21(31)33)36-20-14(23(24,25)26)10-27-22(29-20)28-15-8-7-12(9-17(15)34-2)19(32)30-35-3/h3-7,14-15,19,39H,8-13,16H2,1-2H3,(H,34,40)(H,33,35,36);4-8,13-14,20H,9-12,15H2,1-3H3,(H,34,40)(H,33,35,36);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29).
What are the key properties of N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1686.62 g/mol, XLogP of 12.39, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157436905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).