N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C21H26F3N7O4 — CID 10006062

IUPACN-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)NNc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C21H26F3N7O4/c1-2-3-5-8-14(12-31(35)13-32)18(33)28-30-20-25-11-16(17(26-20)21(22,23)24)19(34)29-27-15-9-6-4-7-10-15/h4,6-7,9-11,13-14,27,35H,2-3,5,8,12H2,1H3,(H,28,33)(H,29,34)(H,25,26,30)/t14-/m1/s1
InChIKeyORPNESXGPKURTB-CQSZACIVSA-N
MW497.48 g/mol
LogP2.74
Rot. Bonds13

About N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 10006062) has the molecular formula C21H26F3N7O4 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID10006062
Molecular FormulaC21H26F3N7O4
Molecular Weight497.48 g/mol
Exact Mass497.20
IUPAC NameN-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)NNc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C21H26F3N7O4/c1-2-3-5-8-14(12-31(35)13-32)18(33)28-30-20-25-11-16(17(26-20)21(22,23)24)19(34)29-27-15-9-6-4-7-10-15/h4,6-7,9-11,13-14,27,35H,2-3,5,8,12H2,1H3,(H,28,33)(H,29,34)(H,25,26,30)/t14-/m1/s1
InChIKeyORPNESXGPKURTB-CQSZACIVSA-N
XLogP2.74
TPSA148.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 10006062) is N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)NNc2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is ORPNESXGPKURTB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F3N7O4/c1-2-3-5-8-14(12-31(35)13-32)18(33)28-30-20-25-11-16(17(26-20)21(22,23)24)19(34)29-27-15-9-6-4-7-10-15/h4,6-7,9-11,13-14,27,35H,2-3,5,8,12H2,1H3,(H,28,33)(H,29,34)(H,25,26,30)/t14-/m1/s1.
What are the key properties of N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 497.48 g/mol, XLogP of 2.74, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[[5-(anilinocarbamoyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 10006062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).