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

C23H41F2N5O — CID 140623034

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCC1CCC(C2CC(/N=C(/NC(=O)C3CCC(F)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C23H41F2N5O/c1-5-14-6-8-15(9-7-14)19-13-20(30-29-19)26-22(28-23(2,3)4)27-21(31)16-10-11-17(24)18(25)12-16/h14-20,29-30H,5-13H2,1-4H3,(H2,26,27,28,31)
InChIKeyQZMPOZPJJLRUHH-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.73
Rot. Bonds4

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

N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623034) has the molecular formula C23H41F2N5O and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623034
Molecular FormulaC23H41F2N5O
Molecular Weight441.61 g/mol
Exact Mass441.33
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCC1CCC(C2CC(/N=C(/NC(=O)C3CCC(F)C(F)C3)NC(C)(C)C)NN2)CC1
InChIInChI=1S/C23H41F2N5O/c1-5-14-6-8-15(9-7-14)19-13-20(30-29-19)26-22(28-23(2,3)4)27-21(31)16-10-11-17(24)18(25)12-16/h14-20,29-30H,5-13H2,1-4H3,(H2,26,27,28,31)
InChIKeyQZMPOZPJJLRUHH-UHFFFAOYSA-N
XLogP3.73
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.73
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-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623034) is N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CCC1CCC(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-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is QZMPOZPJJLRUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F2N5O/c1-5-14-6-8-15(9-7-14)19-13-20(30-29-19)26-22(28-23(2,3)4)27-21(31)16-10-11-17(24)18(25)12-16/h14-20,29-30H,5-13H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 441.61 g/mol, XLogP of 3.73, 4 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-ethylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).