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

C22H27F3N6O4 — CID 10368554

IUPACN-benzyl-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)NCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O4/c1-2-3-5-10-16(13-31(35)14-32)19(33)29-30-21-27-12-17(18(28-21)22(23,24)25)20(34)26-11-15-8-6-4-7-9-15/h4,6-9,12,14,16,35H,2-3,5,10-11,13H2,1H3,(H,26,34)(H,29,33)(H,27,28,30)/t16-/m1/s1
InChIKeyGZYMPCLTLIEEFE-MRXNPFEDSA-N
MW496.49 g/mol
LogP2.91
Rot. Bonds13

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

N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10368554) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10368554
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC NameN-benzyl-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)NCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O4/c1-2-3-5-10-16(13-31(35)14-32)19(33)29-30-21-27-12-17(18(28-21)22(23,24)25)20(34)26-11-15-8-6-4-7-9-15/h4,6-9,12,14,16,35H,2-3,5,10-11,13H2,1H3,(H,26,34)(H,29,33)(H,27,28,30)/t16-/m1/s1
InChIKeyGZYMPCLTLIEEFE-MRXNPFEDSA-N
XLogP2.91
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.91
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-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10368554) is N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-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)NCc2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GZYMPCLTLIEEFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-2-3-5-10-16(13-31(35)14-32)19(33)29-30-21-27-12-17(18(28-21)22(23,24)25)20(34)26-11-15-8-6-4-7-9-15/h4,6-9,12,14,16,35H,2-3,5,10-11,13H2,1H3,(H,26,34)(H,29,33)(H,27,28,30)/t16-/m1/s1.
What are the key properties of N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 2.91, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10368554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).