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

C22H27F3N6O4 — CID 10345710

IUPAC2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N(C)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O4/c1-3-4-6-9-15(13-31(35)14-32)19(33)28-29-21-26-12-17(18(27-21)22(23,24)25)20(34)30(2)16-10-7-5-8-11-16/h5,7-8,10-12,14-15,35H,3-4,6,9,13H2,1-2H3,(H,28,33)(H,26,27,29)/t15-/m1/s1
InChIKeyXCZGGHHEFZKQAV-OAHLLOKOSA-N
MW496.49 g/mol
LogP3.26
Rot. Bonds12

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

2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10345710) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10345710
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Name2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N(C)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O4/c1-3-4-6-9-15(13-31(35)14-32)19(33)28-29-21-26-12-17(18(27-21)22(23,24)25)20(34)30(2)16-10-7-5-8-11-16/h5,7-8,10-12,14-15,35H,3-4,6,9,13H2,1-2H3,(H,28,33)(H,26,27,29)/t15-/m1/s1
InChIKeyXCZGGHHEFZKQAV-OAHLLOKOSA-N
XLogP3.26
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
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 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10345710) is 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N(C)c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is XCZGGHHEFZKQAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-3-4-6-9-15(13-31(35)14-32)19(33)28-29-21-26-12-17(18(27-21)22(23,24)25)20(34)30(2)16-10-7-5-8-11-16/h5,7-8,10-12,14-15,35H,3-4,6,9,13H2,1-2H3,(H,28,33)(H,26,27,29)/t15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-methyl-N-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10345710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).