N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide

C29H26F4N6O3 — CID 58876881

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide
SMILESCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H26F4N6O3/c1-17-12-20(35-21-14-18(13-19(15-21)29(31,32)33)23-4-2-3-5-25(23)40)6-7-22(17)27(41)37-38-28-34-16-24(30)26(36-28)39-8-10-42-11-9-39/h2-7,12-16,35,40H,8-11H2,1H3,(H,37,41)(H,34,36,38)
InChIKeyKSJWBQOTRNHLNB-UHFFFAOYSA-N
MW582.56 g/mol
LogP5.65
Rot. Bonds7

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide (PubChem CID 58876881) has the molecular formula C29H26F4N6O3 and a molecular weight of 582.56 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide
PubChem CID58876881
Molecular FormulaC29H26F4N6O3
Molecular Weight582.56 g/mol
Exact Mass582.20
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide
SMILESCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H26F4N6O3/c1-17-12-20(35-21-14-18(13-19(15-21)29(31,32)33)23-4-2-3-5-25(23)40)6-7-22(17)27(41)37-38-28-34-16-24(30)26(36-28)39-8-10-42-11-9-39/h2-7,12-16,35,40H,8-11H2,1H3,(H,37,41)(H,34,36,38)
InChIKeyKSJWBQOTRNHLNB-UHFFFAOYSA-N
XLogP5.65
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide (CID 58876881) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide is Cc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide?
The InChIKey is KSJWBQOTRNHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-17-12-20(35-21-14-18(13-19(15-21)29(31,32)33)23-4-2-3-5-25(23)40)6-7-22(17)27(41)37-38-28-34-16-24(30)26(36-28)39-8-10-42-11-9-39/h2-7,12-16,35,40H,8-11H2,1H3,(H,37,41)(H,34,36,38).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide has a molecular weight of 582.56 g/mol, XLogP of 5.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-methylbenzohydrazide is sourced from PubChem (CID 58876881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).