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

C21H36F4N6O — CID 140623097

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCCNC1C(F)(F)F
InChIInChI=1S/C21H36F4N6O/c1-20(2,3)29-19(28-18(32)14-5-4-10-26-17(14)21(23,24)25)27-16-11-15(30-31-16)12-6-8-13(22)9-7-12/h12-17,26,30-31H,4-11H2,1-3H3,(H2,27,28,29,32)
InChIKeyZSBBEVRZEFOGMI-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.50
Rot. Bonds3

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

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 140623097) has the molecular formula C21H36F4N6O and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID140623097
Molecular FormulaC21H36F4N6O
Molecular Weight464.55 g/mol
Exact Mass464.29
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide
SMILESCC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCCNC1C(F)(F)F
InChIInChI=1S/C21H36F4N6O/c1-20(2,3)29-19(28-18(32)14-5-4-10-26-17(14)21(23,24)25)27-16-11-15(30-31-16)12-6-8-13(22)9-7-12/h12-17,26,30-31H,4-11H2,1-3H3,(H2,27,28,29,32)
InChIKeyZSBBEVRZEFOGMI-UHFFFAOYSA-N
XLogP2.50
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.50
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-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide (CID 140623097) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide is CC(C)(C)N/C(=N\C1CC(C2CCC(F)CC2)NN1)NC(=O)C1CCCNC1C(F)(F)F.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is ZSBBEVRZEFOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F4N6O/c1-20(2,3)29-19(28-18(32)14-5-4-10-26-17(14)21(23,24)25)27-16-11-15(30-31-16)12-6-8-13(22)9-7-12/h12-17,26,30-31H,4-11H2,1-3H3,(H2,27,28,29,32).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 2.50, 3 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-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 140623097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).