N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide

C26H25F4N5O2 — CID 151164314

IUPACN-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cc(-c2ncc(C)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F
InChIInChI=1S/C26H25F4N5O2/c1-4-22(36)35(3)21-14-18(8-11-20(21)27)24-33-15-16(2)23(34-24)31-12-5-13-32-25(37)17-6-9-19(10-7-17)26(28,29)30/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,32,37)(H,31,33,34)
InChIKeyNAXUKHHHAAPAIM-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.99
Rot. Bonds9

About N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide

N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide (PubChem CID 151164314) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
PubChem CID151164314
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC NameN-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide
SMILESC=CC(=O)N(C)c1cc(-c2ncc(C)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F
InChIInChI=1S/C26H25F4N5O2/c1-4-22(36)35(3)21-14-18(8-11-20(21)27)24-33-15-16(2)23(34-24)31-12-5-13-32-25(37)17-6-9-19(10-7-17)26(28,29)30/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,32,37)(H,31,33,34)
InChIKeyNAXUKHHHAAPAIM-UHFFFAOYSA-N
XLogP4.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Jnk-IN-7
CID 57340685
Jnk-IN-8
CID 57340686
C-1368
CID 9549303
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Aminopyrimidine amide, 18
CID 16118193
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
LS88MQ4Usv
CID 118973614
Imanixil
CID 216289

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide (CID 151164314) is N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide is C=CC(=O)N(C)c1cc(-c2ncc(C)c(NCCCNC(=O)c3ccc(C(F)(F)F)cc3)n2)ccc1F.
What is the InChIKey of N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NAXUKHHHAAPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-4-22(36)35(3)21-14-18(8-11-20(21)27)24-33-15-16(2)23(34-24)31-12-5-13-32-25(37)17-6-9-19(10-7-17)26(28,29)30/h4,6-11,14-15H,1,5,12-13H2,2-3H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide?
N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 515.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]phenyl]-5-methylpyrimidin-4-yl]amino]propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 151164314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).