N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

C20H34ClFN6O2 — CID 140674737

IUPACN-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N\C1CC(C2CC(F)CC(Cl)C2)NN1)NC1CCCC1
InChIInChI=1S/C20H34ClFN6O2/c1-11-16(10-23-30-11)19(29)26-20(24-15-4-2-3-5-15)25-18-9-17(27-28-18)12-6-13(21)8-14(22)7-12/h11-18,23,27-28H,2-10H2,1H3,(H2,24,25,26,29)
InChIKeyWAAYPRJOGWWMLR-UHFFFAOYSA-N
MW444.98 g/mol
LogP1.47
Rot. Bonds4

About N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (PubChem CID 140674737) has the molecular formula C20H34ClFN6O2 and a molecular weight of 444.98 g/mol. Its IUPAC name is N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
PubChem CID140674737
Molecular FormulaC20H34ClFN6O2
Molecular Weight444.98 g/mol
Exact Mass444.24
IUPAC NameN-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N\C1CC(C2CC(F)CC(Cl)C2)NN1)NC1CCCC1
InChIInChI=1S/C20H34ClFN6O2/c1-11-16(10-23-30-11)19(29)26-20(24-15-4-2-3-5-15)25-18-9-17(27-28-18)12-6-13(21)8-14(22)7-12/h11-18,23,27-28H,2-10H2,1H3,(H2,24,25,26,29)
InChIKeyWAAYPRJOGWWMLR-UHFFFAOYSA-N
XLogP1.47
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 51.47
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The IUPAC name of N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (CID 140674737) is N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.
What is the SMILES notation for N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The canonical SMILES for N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is CC1ONCC1C(=O)N/C(=N\C1CC(C2CC(F)CC(Cl)C2)NN1)NC1CCCC1.
What is the InChIKey of N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The InChIKey is WAAYPRJOGWWMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClFN6O2/c1-11-16(10-23-30-11)19(29)26-20(24-15-4-2-3-5-15)25-18-9-17(27-28-18)12-6-13(21)8-14(22)7-12/h11-18,23,27-28H,2-10H2,1H3,(H2,24,25,26,29).
What are the key properties of N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide has a molecular weight of 444.98 g/mol, XLogP of 1.47, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is sourced from PubChem (CID 140674737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).