3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine

C45H42Cl2F5N11O6 — CID 172945060

IUPAC3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
SMILESCc1cccc(-c2cc(Cl)c(O)c(C=O)c2)c1.NNc1ncc(F)c(N2CCOCC2)n1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(O)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C23H19ClF4N6O3.C14H11ClO2.C8H12FN5O/c24-17-9-13(21(36)31-16-3-1-2-15(10-16)23(26,27)28)8-14(19(17)35)11-30-33-22-29-12-18(25)20(32-22)34-4-6-37-7-5-34;1-9-3-2-4-10(5-9)11-6-12(8-16)14(17)13(15)7-11;9-6-5-11-8(13-10)12-7(6)14-1-3-15-4-2-14/h1-3,8-12,35H,4-7H2,(H,31,36)(H,29,32,33);2-8,17H,1H3;5H,1-4,10H2,(H,11,12,13)/b30-11-;;
InChIKeyGVTXMRJCQONFCL-OBFBYLBXSA-N
MW998.80 g/mol
LogP8.10
Rot. Bonds10

About 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine

3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine (PubChem CID 172945060) has the molecular formula C45H42Cl2F5N11O6 and a molecular weight of 998.80 g/mol. Its IUPAC name is 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine.

Molecular Properties

Compound Name3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
PubChem CID172945060
Molecular FormulaC45H42Cl2F5N11O6
Molecular Weight998.80 g/mol
Exact Mass997.26
IUPAC Name3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
SMILESCc1cccc(-c2cc(Cl)c(O)c(C=O)c2)c1.NNc1ncc(F)c(N2CCOCC2)n1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(O)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C23H19ClF4N6O3.C14H11ClO2.C8H12FN5O/c24-17-9-13(21(36)31-16-3-1-2-15(10-16)23(26,27)28)8-14(19(17)35)11-30-33-22-29-12-18(25)20(32-22)34-4-6-37-7-5-34;1-9-3-2-4-10(5-9)11-6-12(8-16)14(17)13(15)7-11;9-6-5-11-8(13-10)12-7(6)14-1-3-15-4-2-14/h1-3,8-12,35H,4-7H2,(H,31,36)(H,29,32,33);2-8,17H,1H3;5H,1-4,10H2,(H,11,12,13)/b30-11-;;
InChIKeyGVTXMRJCQONFCL-OBFBYLBXSA-N
XLogP8.10
TPSA225.57 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.80
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine?
The IUPAC name of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine (CID 172945060) is 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine.
What is the SMILES notation for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine?
The canonical SMILES for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine is Cc1cccc(-c2cc(Cl)c(O)c(C=O)c2)c1.NNc1ncc(F)c(N2CCOCC2)n1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(O)c(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine?
The InChIKey is GVTXMRJCQONFCL-OBFBYLBXSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3.C14H11ClO2.C8H12FN5O/c24-17-9-13(21(36)31-16-3-1-2-15(10-16)23(26,27)28)8-14(19(17)35)11-30-33-22-29-12-18(25)20(32-22)34-4-6-37-7-5-34;1-9-3-2-4-10(5-9)11-6-12(8-16)14(17)13(15)7-11;9-6-5-11-8(13-10)12-7(6)14-1-3-15-4-2-14/h1-3,8-12,35H,4-7H2,(H,31,36)(H,29,32,33);2-8,17H,1H3;5H,1-4,10H2,(H,11,12,13)/b30-11-;;.
What are the key properties of 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine?
3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine has a molecular weight of 998.80 g/mol, XLogP of 8.10, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-2-hydroxy-5-(3-methylphenyl)benzaldehyde;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine is sourced from PubChem (CID 172945060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).