N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide

C22H41FN6O — CID 140623010

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
SMILESCCC1CC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)CCN1
InChIInChI=1S/C22H41FN6O/c1-5-17-12-15(10-11-24-17)20(30)26-21(27-22(2,3)4)25-19-13-18(28-29-19)14-6-8-16(23)9-7-14/h14-19,24,28-29H,5-13H2,1-4H3,(H2,25,26,27,30)
InChIKeySINPDWVTZUJIAD-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.35
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide (PubChem CID 140623010) has the molecular formula C22H41FN6O and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
PubChem CID140623010
Molecular FormulaC22H41FN6O
Molecular Weight424.61 g/mol
Exact Mass424.33
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
SMILESCCC1CC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)CCN1
InChIInChI=1S/C22H41FN6O/c1-5-17-12-15(10-11-24-17)20(30)26-21(27-22(2,3)4)25-19-13-18(28-29-19)14-6-8-16(23)9-7-14/h14-19,24,28-29H,5-13H2,1-4H3,(H2,25,26,27,30)
InChIKeySINPDWVTZUJIAD-UHFFFAOYSA-N
XLogP2.35
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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]-2-ethylpiperidine-4-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide (CID 140623010) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide is CCC1CC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)CCN1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
The InChIKey is SINPDWVTZUJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FN6O/c1-5-17-12-15(10-11-24-17)20(30)26-21(27-22(2,3)4)25-19-13-18(28-29-19)14-6-8-16(23)9-7-14/h14-19,24,28-29H,5-13H2,1-4H3,(H2,25,26,27,30).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 2.35, 4 rotatable bonds, 5 hydrogen bond donors, and 5 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]-2-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 140623010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).