N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

C16H22F3N5O3 — CID 11749590

IUPACN-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
SMILESCC1(C)CCC(CN(O)C=O)(C(=O)NNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N5O3/c1-14(2)4-6-15(7-5-14,9-24(27)10-25)12(26)22-23-13-20-8-3-11(21-13)16(17,18)19/h3,8,10,27H,4-7,9H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyRGTJZKKVSHGRED-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.37
Rot. Bonds6

About N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (PubChem CID 11749590) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
PubChem CID11749590
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC NameN-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
SMILESCC1(C)CCC(CN(O)C=O)(C(=O)NNc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N5O3/c1-14(2)4-6-15(7-5-14,9-24(27)10-25)12(26)22-23-13-20-8-3-11(21-13)16(17,18)19/h3,8,10,27H,4-7,9H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyRGTJZKKVSHGRED-UHFFFAOYSA-N
XLogP2.37
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (CID 11749590) is N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is CC1(C)CCC(CN(O)C=O)(C(=O)NNc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
The InChIKey is RGTJZKKVSHGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c1-14(2)4-6-15(7-5-14,9-24(27)10-25)12(26)22-23-13-20-8-3-11(21-13)16(17,18)19/h3,8,10,27H,4-7,9H2,1-2H3,(H,22,26)(H,20,21,23).
What are the key properties of N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?
N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide has a molecular weight of 389.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-dimethyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 11749590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).