N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide

C22H39ClFN5O2 — CID 140623039

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C22H39ClFN5O2/c1-22(2,3)27-21(26-20(30)14-7-10-16(23)17(24)11-14)25-19-12-18(28-29-19)13-5-8-15(31-4)9-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyBIDOZGAALXCYSB-UHFFFAOYSA-N
MW460.04 g/mol
LogP2.99
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623039) has the molecular formula C22H39ClFN5O2 and a molecular weight of 460.04 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
PubChem CID140623039
Molecular FormulaC22H39ClFN5O2
Molecular Weight460.04 g/mol
Exact Mass459.28
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C22H39ClFN5O2/c1-22(2,3)27-21(26-20(30)14-7-10-16(23)17(24)11-14)25-19-12-18(28-29-19)13-5-8-15(31-4)9-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyBIDOZGAALXCYSB-UHFFFAOYSA-N
XLogP2.99
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 52.99
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-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide (CID 140623039) is N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide is COC1CCC(C2CC(/N=C(/NC(=O)C3CCC(Cl)C(F)C3)NC(C)(C)C)NN2)CC1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide?
The InChIKey is BIDOZGAALXCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClFN5O2/c1-22(2,3)27-21(26-20(30)14-7-10-16(23)17(24)11-14)25-19-12-18(28-29-19)13-5-8-15(31-4)9-6-13/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide has a molecular weight of 460.04 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-chloro-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).