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

C21H39FN6O — CID 140623007

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide
SMILESCC1CC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)CCN1
InChIInChI=1S/C21H39FN6O/c1-13-11-15(9-10-23-13)19(29)25-20(26-21(2,3)4)24-18-12-17(27-28-18)14-5-7-16(22)8-6-14/h13-18,23,27-28H,5-12H2,1-4H3,(H2,24,25,26,29)
InChIKeyZNUQEHPKDIAZAP-UHFFFAOYSA-N
MW410.58 g/mol
LogP1.96
Rot. Bonds3

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

N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide (PubChem CID 140623007) has the molecular formula C21H39FN6O and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide
PubChem CID140623007
Molecular FormulaC21H39FN6O
Molecular Weight410.58 g/mol
Exact Mass410.32
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide
SMILESCC1CC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)(C)C)CCN1
InChIInChI=1S/C21H39FN6O/c1-13-11-15(9-10-23-13)19(29)25-20(26-21(2,3)4)24-18-12-17(27-28-18)14-5-7-16(22)8-6-14/h13-18,23,27-28H,5-12H2,1-4H3,(H2,24,25,26,29)
InChIKeyZNUQEHPKDIAZAP-UHFFFAOYSA-N
XLogP1.96
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 51.96
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-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide (CID 140623007) is N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide is CC1CC(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-methylpiperidine-4-carboxamide?
The InChIKey is ZNUQEHPKDIAZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN6O/c1-13-11-15(9-10-23-13)19(29)25-20(26-21(2,3)4)24-18-12-17(27-28-18)14-5-7-16(22)8-6-14/h13-18,23,27-28H,5-12H2,1-4H3,(H2,24,25,26,29).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 1.96, 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-methylpiperidine-4-carboxamide is sourced from PubChem (CID 140623007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).