N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C16H28F3N5O — CID 140623086

IUPACN-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C)NN1)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N5O/c1-9(2)20-15(21-13-8-10(3)23-24-13)22-14(25)11-4-6-12(7-5-11)16(17,18)19/h9-13,23-24H,4-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyOQFFOWINUDASHK-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.04
Rot. Bonds3

About N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623086) has the molecular formula C16H28F3N5O and a molecular weight of 363.43 g/mol. Its IUPAC name is N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623086
Molecular FormulaC16H28F3N5O
Molecular Weight363.43 g/mol
Exact Mass363.22
IUPAC NameN-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C)NN1)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N5O/c1-9(2)20-15(21-13-8-10(3)23-24-13)22-14(25)11-4-6-12(7-5-11)16(17,18)19/h9-13,23-24H,4-8H2,1-3H3,(H2,20,21,22,25)
InChIKeyOQFFOWINUDASHK-UHFFFAOYSA-N
XLogP2.04
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623086) is N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C)NN1)NC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OQFFOWINUDASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O/c1-9(2)20-15(21-13-8-10(3)23-24-13)22-14(25)11-4-6-12(7-5-11)16(17,18)19/h9-13,23-24H,4-8H2,1-3H3,(H2,20,21,22,25).
What are the key properties of N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 363.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(5-methylpyrazolidin-3-yl)-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).