N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

C19H34ClFN6O2 — CID 140674744

IUPACN-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N/C1CC(C2CC(F)CC(Cl)C2)NN1)NC(C)(C)C
InChIInChI=1S/C19H34ClFN6O2/c1-10-14(9-22-29-10)17(28)24-18(25-19(2,3)4)23-16-8-15(26-27-16)11-5-12(20)7-13(21)6-11/h10-16,22,26-27H,5-9H2,1-4H3,(H2,23,24,25,28)
InChIKeyJMRDEODESZYKDE-UHFFFAOYSA-N
MW432.97 g/mol
LogP1.32
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (PubChem CID 140674744) has the molecular formula C19H34ClFN6O2 and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
PubChem CID140674744
Molecular FormulaC19H34ClFN6O2
Molecular Weight432.97 g/mol
Exact Mass432.24
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N/C1CC(C2CC(F)CC(Cl)C2)NN1)NC(C)(C)C
InChIInChI=1S/C19H34ClFN6O2/c1-10-14(9-22-29-10)17(28)24-18(25-19(2,3)4)23-16-8-15(26-27-16)11-5-12(20)7-13(21)6-11/h10-16,22,26-27H,5-9H2,1-4H3,(H2,23,24,25,28)
InChIKeyJMRDEODESZYKDE-UHFFFAOYSA-N
XLogP1.32
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (CID 140674744) is N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is CC1ONCC1C(=O)N/C(=N/C1CC(C2CC(F)CC(Cl)C2)NN1)NC(C)(C)C.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The InChIKey is JMRDEODESZYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClFN6O2/c1-10-14(9-22-29-10)17(28)24-18(25-19(2,3)4)23-16-8-15(26-27-16)11-5-12(20)7-13(21)6-11/h10-16,22,26-27H,5-9H2,1-4H3,(H2,23,24,25,28).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide has a molecular weight of 432.97 g/mol, XLogP of 1.32, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is sourced from PubChem (CID 140674744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).