N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide

C22H40FN5O — CID 140623049

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C1
InChIInChI=1S/C22H40FN5O/c1-14-6-5-7-16(12-14)20(29)25-21(26-22(2,3)4)24-19-13-18(27-28-19)15-8-10-17(23)11-9-15/h14-19,27-28H,5-13H2,1-4H3,(H2,24,25,26,29)
InChIKeyKIUKJQJIYKCRGE-UHFFFAOYSA-N
MW409.59 g/mol
LogP3.39
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide (PubChem CID 140623049) has the molecular formula C22H40FN5O and a molecular weight of 409.59 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
PubChem CID140623049
Molecular FormulaC22H40FN5O
Molecular Weight409.59 g/mol
Exact Mass409.32
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C1
InChIInChI=1S/C22H40FN5O/c1-14-6-5-7-16(12-14)20(29)25-21(26-22(2,3)4)24-19-13-18(27-28-19)15-8-10-17(23)11-9-15/h14-19,27-28H,5-13H2,1-4H3,(H2,24,25,26,29)
InChIKeyKIUKJQJIYKCRGE-UHFFFAOYSA-N
XLogP3.39
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 53.39
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-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide (CID 140623049) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide is CC1CCCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)C1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is KIUKJQJIYKCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40FN5O/c1-14-6-5-7-16(12-14)20(29)25-21(26-22(2,3)4)24-19-13-18(27-28-19)15-8-10-17(23)11-9-15/h14-19,27-28H,5-13H2,1-4H3,(H2,24,25,26,29).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 409.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 140623049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).