N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C21H24F4N6O4 — CID 10097490

IUPACN-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)Nc2ccccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F4N6O4/c1-2-3-4-7-13(11-31(35)12-32)18(33)29-30-20-26-10-14(17(28-20)21(23,24)25)19(34)27-16-9-6-5-8-15(16)22/h5-6,8-10,12-13,35H,2-4,7,11H2,1H3,(H,27,34)(H,29,33)(H,26,28,30)/t13-/m1/s1
InChIKeyBXZLSEZLVOZQKU-CYBMUJFWSA-N
MW500.45 g/mol
LogP3.37
Rot. Bonds12

About N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10097490) has the molecular formula C21H24F4N6O4 and a molecular weight of 500.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10097490
Molecular FormulaC21H24F4N6O4
Molecular Weight500.45 g/mol
Exact Mass500.18
IUPAC NameN-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)Nc2ccccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F4N6O4/c1-2-3-4-7-13(11-31(35)12-32)18(33)29-30-20-26-10-14(17(28-20)21(23,24)25)19(34)27-16-9-6-5-8-15(16)22/h5-6,8-10,12-13,35H,2-4,7,11H2,1H3,(H,27,34)(H,29,33)(H,26,28,30)/t13-/m1/s1
InChIKeyBXZLSEZLVOZQKU-CYBMUJFWSA-N
XLogP3.37
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10097490) is N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)Nc2ccccc2F)c(C(F)(F)F)n1.
What is the InChIKey of N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is BXZLSEZLVOZQKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24F4N6O4/c1-2-3-4-7-13(11-31(35)12-32)18(33)29-30-20-26-10-14(17(28-20)21(23,24)25)19(34)27-16-9-6-5-8-15(16)22/h5-6,8-10,12-13,35H,2-4,7,11H2,1H3,(H,27,34)(H,29,33)(H,26,28,30)/t13-/m1/s1.
What are the key properties of N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 500.45 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10097490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).