N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C20H29F3N6O4 — CID 135598581

IUPACN-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N2CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N6O4/c1-2-3-5-8-14(12-29(33)13-30)17(31)26-27-19-24-11-15(16(25-19)20(21,22)23)18(32)28-9-6-4-7-10-28/h11,13-14,33H,2-10,12H2,1H3,(H,26,31)(H,24,25,27)/t14-/m0/s1
InChIKeyDSXJJSXQXPRAGA-AWEZNQCLSA-N
MW474.48 g/mol
LogP2.61
Rot. Bonds11

About N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 135598581) has the molecular formula C20H29F3N6O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID135598581
Molecular FormulaC20H29F3N6O4
Molecular Weight474.48 g/mol
Exact Mass474.22
IUPAC NameN-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N2CCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H29F3N6O4/c1-2-3-5-8-14(12-29(33)13-30)17(31)26-27-19-24-11-15(16(25-19)20(21,22)23)18(32)28-9-6-4-7-10-28/h11,13-14,33H,2-10,12H2,1H3,(H,26,31)(H,24,25,27)/t14-/m0/s1
InChIKeyDSXJJSXQXPRAGA-AWEZNQCLSA-N
XLogP2.61
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.61
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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Related Compounds

N-hydroxy-N-[(2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 10428777
N-[(2R)-2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 9982382
2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 10001430
N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 10003742
N-[(2R)-2-(cyclohexylmethyl)-3-oxo-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]-N-hydroxyformamide
CID 10023221
N-hydroxy-N-[(2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]octyl]formamide
CID 10045116
2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10051216
2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-morpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10051290
N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 10071685
2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10073476
N-[(2R)-2-[[[5-cyano-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 10249653
N-hydroxy-N-[(2R)-2-[[[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 10254393

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 135598581) is N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N2CCCCC2)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is DSXJJSXQXPRAGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29F3N6O4/c1-2-3-5-8-14(12-29(33)13-30)17(31)26-27-19-24-11-15(16(25-19)20(21,22)23)18(32)28-9-6-4-7-10-28/h11,13-14,33H,2-10,12H2,1H3,(H,26,31)(H,24,25,27)/t14-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 474.48 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 135598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).