4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide

C20H33ClF3N5O — CID 140623017

IUPAC4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(Cl)C(F)C1
InChIInChI=1S/C20H33ClF3N5O/c1-10(2)25-20(27-19(30)11-3-4-15(21)16(24)7-11)26-18-9-17(28-29-18)12-5-13(22)8-14(23)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30)
InChIKeyDWJQLQGWMLGPMU-UHFFFAOYSA-N
MW451.97 g/mol
LogP2.87
Rot. Bonds4

About 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide

4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623017) has the molecular formula C20H33ClF3N5O and a molecular weight of 451.97 g/mol. Its IUPAC name is 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623017
Molecular FormulaC20H33ClF3N5O
Molecular Weight451.97 g/mol
Exact Mass451.23
IUPAC Name4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(Cl)C(F)C1
InChIInChI=1S/C20H33ClF3N5O/c1-10(2)25-20(27-19(30)11-3-4-15(21)16(24)7-11)26-18-9-17(28-29-18)12-5-13(22)8-14(23)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30)
InChIKeyDWJQLQGWMLGPMU-UHFFFAOYSA-N
XLogP2.87
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623017) is 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(Cl)C(F)C1.
What is the InChIKey of 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is DWJQLQGWMLGPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClF3N5O/c1-10(2)25-20(27-19(30)11-3-4-15(21)16(24)7-11)26-18-9-17(28-29-18)12-5-13(22)8-14(23)6-12/h10-18,28-29H,3-9H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 451.97 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).