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

C18H28F3N7O3 — CID 10003742

IUPACN-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H28F3N7O3/c1-2-3-4-5-13(11-28(31)12-29)16(30)25-26-17-23-10-14(15(24-17)18(19,20)21)27-8-6-22-7-9-27/h10,12-13,22,31H,2-9,11H2,1H3,(H,25,30)(H,23,24,26)/t13-/m1/s1
InChIKeyLBMVDVMYMUKBOR-CYBMUJFWSA-N
MW447.46 g/mol
LogP1.39
Rot. Bonds11

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

N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 10003742) has the molecular formula C18H28F3N7O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID10003742
Molecular FormulaC18H28F3N7O3
Molecular Weight447.46 g/mol
Exact Mass447.22
IUPAC NameN-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N2CCNCC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H28F3N7O3/c1-2-3-4-5-13(11-28(31)12-29)16(30)25-26-17-23-10-14(15(24-17)18(19,20)21)27-8-6-22-7-9-27/h10,12-13,22,31H,2-9,11H2,1H3,(H,25,30)(H,23,24,26)/t13-/m1/s1
InChIKeyLBMVDVMYMUKBOR-CYBMUJFWSA-N
XLogP1.39
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.39
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-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 10003742) is N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(N2CCNCC2)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is LBMVDVMYMUKBOR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28F3N7O3/c1-2-3-4-5-13(11-28(31)12-29)16(30)25-26-17-23-10-14(15(24-17)18(19,20)21)27-8-6-22-7-9-27/h10,12-13,22,31H,2-9,11H2,1H3,(H,25,30)(H,23,24,26)/t13-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-2-[[[5-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 447.46 g/mol, XLogP of 1.39, 11 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-piperazin-1-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 10003742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).