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

C19H29F3N6O4 — CID 10412007

IUPACN-tert-butyl-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)NC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-28(32)11-29)15(30)26-27-17-23-9-13(14(24-17)19(20,21)22)16(31)25-18(2,3)4/h9,11-12,32H,5-8,10H2,1-4H3,(H,25,31)(H,26,30)(H,23,24,27)/t12-/m1/s1
InChIKeyWCGLOPIBARBWKT-GFCCVEGCSA-N
MW462.47 g/mol
LogP2.51
Rot. Bonds11

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

N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10412007) has the molecular formula C19H29F3N6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10412007
Molecular FormulaC19H29F3N6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC NameN-tert-butyl-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)NC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-28(32)11-29)15(30)26-27-17-23-9-13(14(24-17)19(20,21)22)16(31)25-18(2,3)4/h9,11-12,32H,5-8,10H2,1-4H3,(H,25,31)(H,26,30)(H,23,24,27)/t12-/m1/s1
InChIKeyWCGLOPIBARBWKT-GFCCVEGCSA-N
XLogP2.51
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.51
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-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10412007) is N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-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)NC(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WCGLOPIBARBWKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29F3N6O4/c1-5-6-7-8-12(10-28(32)11-29)15(30)26-27-17-23-9-13(14(24-17)19(20,21)22)16(31)25-18(2,3)4/h9,11-12,32H,5-8,10H2,1-4H3,(H,25,31)(H,26,30)(H,23,24,27)/t12-/m1/s1.
What are the key properties of N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10412007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).