N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C22H39F2N5O — CID 140623033

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1CCC(C2CC(/N=C(/NC(=O)C3CCC(F)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C22H39F2N5O/c1-13-5-7-14(8-6-13)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)15-9-10-16(23)17(24)11-15/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyFAXYMNQBDIBFLC-UHFFFAOYSA-N
MW427.58 g/mol
LogP3.34
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623033) has the molecular formula C22H39F2N5O and a molecular weight of 427.58 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623033
Molecular FormulaC22H39F2N5O
Molecular Weight427.58 g/mol
Exact Mass427.31
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCC1CCC(C2CC(/N=C(/NC(=O)C3CCC(F)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C22H39F2N5O/c1-13-5-7-14(8-6-13)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)15-9-10-16(23)17(24)11-15/h13-19,28-29H,5-12H2,1-4H3,(H2,25,26,27,30)
InChIKeyFAXYMNQBDIBFLC-UHFFFAOYSA-N
XLogP3.34
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623033) is N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CC1CCC(C2CC(/N=C(/NC(=O)C3CCC(F)C(F)C3)NC(C)(C)C)NN2)CC1.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is FAXYMNQBDIBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N5O/c1-13-5-7-14(8-6-13)18-12-19(29-28-18)25-21(27-22(2,3)4)26-20(30)15-9-10-16(23)17(24)11-15/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-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 427.58 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).