N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C20H32F3N7O3 — CID 85082326

IUPACN-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(CC)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H32F3N7O3/c1-3-5-6-7-15(13-30(33)14-31)18(32)26-27-19-24-12-16(17(25-19)20(21,22)23)29-10-8-28(4-2)9-11-29/h12,14-15,33H,3-11,13H2,1-2H3,(H,26,32)(H,24,25,27)
InChIKeyPKIXMRYHKNUJTB-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.12
Rot. Bonds12

About N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 85082326) has the molecular formula C20H32F3N7O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID85082326
Molecular FormulaC20H32F3N7O3
Molecular Weight475.52 g/mol
Exact Mass475.25
IUPAC NameN-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(CC)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H32F3N7O3/c1-3-5-6-7-15(13-30(33)14-31)18(32)26-27-19-24-12-16(17(25-19)20(21,22)23)29-10-8-28(4-2)9-11-29/h12,14-15,33H,3-11,13H2,1-2H3,(H,26,32)(H,24,25,27)
InChIKeyPKIXMRYHKNUJTB-UHFFFAOYSA-N
XLogP2.12
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.12
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-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 85082326) is N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(CC)CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is PKIXMRYHKNUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N7O3/c1-3-5-6-7-15(13-30(33)14-31)18(32)26-27-19-24-12-16(17(25-19)20(21,22)23)29-10-8-28(4-2)9-11-29/h12,14-15,33H,3-11,13H2,1-2H3,(H,26,32)(H,24,25,27).
What are the key properties of N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 475.52 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[5-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 85082326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).