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

C46H40Cl2F8N12O7 — CID 172953435

IUPAC3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
SMILESNNc1ncc(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.O=Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O
InChIInChI=1S/C23H19ClF4N6O3.C15H9ClF3NO3.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;16-12-5-8(4-9(7-21)13(12)22)14(23)20-11-3-1-2-10(6-11)15(17,18)19;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);1-7,22H,(H,20,23);5H,1-4,10H2,(H,11,12,13)/b30-11-;;
InChIKeyGJYRCZXBZQMJMJ-OBFBYLBXSA-N
MW1095.79 g/mol
LogP8.40
Rot. Bonds11

About 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine (PubChem CID 172953435) has the molecular formula C46H40Cl2F8N12O7 and a molecular weight of 1095.79 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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
PubChem CID172953435
Molecular FormulaC46H40Cl2F8N12O7
Molecular Weight1095.79 g/mol
Exact Mass1094.24
IUPAC Name3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
SMILESNNc1ncc(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.O=Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O
InChIInChI=1S/C23H19ClF4N6O3.C15H9ClF3NO3.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;16-12-5-8(4-9(7-21)13(12)22)14(23)20-11-3-1-2-10(6-11)15(17,18)19;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);1-7,22H,(H,20,23);5H,1-4,10H2,(H,11,12,13)/b30-11-;;
InChIKeyGJYRCZXBZQMJMJ-OBFBYLBXSA-N
XLogP8.40
TPSA254.67 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.79
LogP ≤ 58.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine (CID 172953435) is 3-chloro-5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;3-chloro-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine is 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.O=Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O.
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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine?
The InChIKey is GJYRCZXBZQMJMJ-OBFBYLBXSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3.C15H9ClF3NO3.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;16-12-5-8(4-9(7-21)13(12)22)14(23)20-11-3-1-2-10(6-11)15(17,18)19;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);1-7,22H,(H,20,23);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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine has a molecular weight of 1095.79 g/mol, XLogP of 8.40, 11 rotatable bonds, 7 hydrogen bond donors, and 17 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-5-formyl-4-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine is sourced from PubChem (CID 172953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).