N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C20H34ClF2N5O — CID 140623133

IUPACN-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CCC(Cl)CC2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C20H34ClF2N5O/c1-11(2)24-20(26-19(29)13-5-8-15(22)16(23)9-13)25-18-10-17(27-28-18)12-3-6-14(21)7-4-12/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29)
InChIKeyCMODCJQDNRZDAY-UHFFFAOYSA-N
MW433.98 g/mol
LogP2.92
Rot. Bonds4

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

N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623133) has the molecular formula C20H34ClF2N5O and a molecular weight of 433.98 g/mol. Its IUPAC name is N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623133
Molecular FormulaC20H34ClF2N5O
Molecular Weight433.98 g/mol
Exact Mass433.24
IUPAC NameN-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC(C)N/C(=N\C1CC(C2CCC(Cl)CC2)NN1)NC(=O)C1CCC(F)C(F)C1
InChIInChI=1S/C20H34ClF2N5O/c1-11(2)24-20(26-19(29)13-5-8-15(22)16(23)9-13)25-18-10-17(27-28-18)12-3-6-14(21)7-4-12/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29)
InChIKeyCMODCJQDNRZDAY-UHFFFAOYSA-N
XLogP2.92
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 52.92
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 N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623133) is N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC(C)N/C(=N\C1CC(C2CCC(Cl)CC2)NN1)NC(=O)C1CCC(F)C(F)C1.
What is the InChIKey of N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is CMODCJQDNRZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClF2N5O/c1-11(2)24-20(26-19(29)13-5-8-15(22)16(23)9-13)25-18-10-17(27-28-18)12-3-6-14(21)7-4-12/h11-18,27-28H,3-10H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 433.98 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).