N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C20H32F3N7O3 — CID 10457647

IUPACN-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCC(C)CCC[C@H](CN(O)C=O)C(=O)NNc1nc(N2CCN(C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H32F3N7O3/c1-14(2)5-4-6-15(12-30(33)13-31)18(32)26-27-19-24-16(20(21,22)23)11-17(25-19)29-9-7-28(3)8-10-29/h11,13-15,33H,4-10,12H2,1-3H3,(H,26,32)(H,24,25,27)/t15-/m1/s1
InChIKeyNFDRPQYOVOAMGO-OAHLLOKOSA-N
MW475.52 g/mol
LogP1.98
Rot. Bonds11

About N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 10457647) has the molecular formula C20H32F3N7O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID10457647
Molecular FormulaC20H32F3N7O3
Molecular Weight475.52 g/mol
Exact Mass475.25
IUPAC NameN-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCC(C)CCC[C@H](CN(O)C=O)C(=O)NNc1nc(N2CCN(C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H32F3N7O3/c1-14(2)5-4-6-15(12-30(33)13-31)18(32)26-27-19-24-16(20(21,22)23)11-17(25-19)29-9-7-28(3)8-10-29/h11,13-15,33H,4-10,12H2,1-3H3,(H,26,32)(H,24,25,27)/t15-/m1/s1
InChIKeyNFDRPQYOVOAMGO-OAHLLOKOSA-N
XLogP1.98
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 10457647) is N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CC(C)CCC[C@H](CN(O)C=O)C(=O)NNc1nc(N2CCN(C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is NFDRPQYOVOAMGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32F3N7O3/c1-14(2)5-4-6-15(12-30(33)13-31)18(32)26-27-19-24-16(20(21,22)23)11-17(25-19)29-9-7-28(3)8-10-29/h11,13-15,33H,4-10,12H2,1-3H3,(H,26,32)(H,24,25,27)/t15-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 475.52 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 10457647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).