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

C19H30F3N7O3 — CID 135746588

IUPACN-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(N2CCN(C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-29(32)13-30)17(31)25-26-18-23-11-15(16(24-18)19(20,21)22)28-9-7-27(2)8-10-28/h11,13-14,32H,3-10,12H2,1-2H3,(H,25,31)(H,23,24,26)/t14-/m0/s1
InChIKeyYCRKHDOYHNCVGS-AWEZNQCLSA-N
MW461.49 g/mol
LogP1.73
Rot. Bonds11

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

N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 135746588) has the molecular formula C19H30F3N7O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID135746588
Molecular FormulaC19H30F3N7O3
Molecular Weight461.49 g/mol
Exact Mass461.24
IUPAC NameN-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(N2CCN(C)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-29(32)13-30)17(31)25-26-18-23-11-15(16(24-18)19(20,21)22)28-9-7-27(2)8-10-28/h11,13-14,32H,3-10,12H2,1-2H3,(H,25,31)(H,23,24,26)/t14-/m0/s1
InChIKeyYCRKHDOYHNCVGS-AWEZNQCLSA-N
XLogP1.73
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.73
H-Bond Donors ≤ 53
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-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 135746588) is N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(N2CCN(C)CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is YCRKHDOYHNCVGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-29(32)13-30)17(31)25-26-18-23-11-15(16(24-18)19(20,21)22)28-9-7-27(2)8-10-28/h11,13-14,32H,3-10,12H2,1-2H3,(H,25,31)(H,23,24,26)/t14-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 461.49 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[[[5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 135746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).