N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C22H38ClF2N5O2 — CID 140623042

IUPACN-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCOC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1
InChIInChI=1S/C22H38ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(24)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(23)8-5-14/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31)
InChIKeyYKJPNRJURAJUJX-UHFFFAOYSA-N
MW478.03 g/mol
LogP2.94
Rot. Bonds7

About N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623042) has the molecular formula C22H38ClF2N5O2 and a molecular weight of 478.03 g/mol. Its IUPAC name is N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623042
Molecular FormulaC22H38ClF2N5O2
Molecular Weight478.03 g/mol
Exact Mass477.27
IUPAC NameN-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCOC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1
InChIInChI=1S/C22H38ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(24)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(23)8-5-14/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31)
InChIKeyYKJPNRJURAJUJX-UHFFFAOYSA-N
XLogP2.94
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.03
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623042) is N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CCOC(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(Cl)CC2)NN1.
What is the InChIKey of N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is YKJPNRJURAJUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(24)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(23)8-5-14/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 478.03 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N'-(2-ethoxypropyl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).