N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C17H27F3N6O4 — CID 10071685

IUPACN-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N(C)CCO)c(C(F)(F)F)n1
InChIInChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-26(30)11-28)15(29)23-24-16-21-9-13(25(2)7-8-27)14(22-16)17(18,19)20/h9,11-12,27,30H,3-8,10H2,1-2H3,(H,23,29)(H,21,22,24)/t12-/m1/s1
InChIKeyHSKGXSDSOUEIBP-GFCCVEGCSA-N
MW436.44 g/mol
LogP1.41
Rot. Bonds13

About N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 10071685) has the molecular formula C17H27F3N6O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID10071685
Molecular FormulaC17H27F3N6O4
Molecular Weight436.44 g/mol
Exact Mass436.20
IUPAC NameN-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N(C)CCO)c(C(F)(F)F)n1
InChIInChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-26(30)11-28)15(29)23-24-16-21-9-13(25(2)7-8-27)14(22-16)17(18,19)20/h9,11-12,27,30H,3-8,10H2,1-2H3,(H,23,29)(H,21,22,24)/t12-/m1/s1
InChIKeyHSKGXSDSOUEIBP-GFCCVEGCSA-N
XLogP1.41
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.41
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 10071685) is N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N(C)CCO)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is HSKGXSDSOUEIBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27F3N6O4/c1-3-4-5-6-12(10-26(30)11-28)15(29)23-24-16-21-9-13(25(2)7-8-27)14(22-16)17(18,19)20/h9,11-12,27,30H,3-8,10H2,1-2H3,(H,23,29)(H,21,22,24)/t12-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 436.44 g/mol, XLogP of 1.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-2-[[[5-[2-hydroxyethyl(methyl)amino]-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 10071685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).