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

C22H38F3N5O — CID 140623006

IUPACN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-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)CC1F
InChIInChI=1S/C22H38F3N5O/c1-12-5-6-13(9-16(12)24)18-11-19(30-29-18)26-21(28-22(2,3)4)27-20(31)14-7-8-15(23)17(25)10-14/h12-19,29-30H,5-11H2,1-4H3,(H2,26,27,28,31)
InChIKeyBHFPJUYEKUJYDM-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.29
Rot. Bonds3

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

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623006) has the molecular formula C22H38F3N5O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623006
Molecular FormulaC22H38F3N5O
Molecular Weight445.57 g/mol
Exact Mass445.30
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-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)CC1F
InChIInChI=1S/C22H38F3N5O/c1-12-5-6-13(9-16(12)24)18-11-19(30-29-18)26-21(28-22(2,3)4)27-20(31)14-7-8-15(23)17(25)10-14/h12-19,29-30H,5-11H2,1-4H3,(H2,26,27,28,31)
InChIKeyBHFPJUYEKUJYDM-UHFFFAOYSA-N
XLogP3.29
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.29
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-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623006) is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-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)CC1F.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BHFPJUYEKUJYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F3N5O/c1-12-5-6-13(9-16(12)24)18-11-19(30-29-18)26-21(28-22(2,3)4)27-20(31)14-7-8-15(23)17(25)10-14/h12-19,29-30H,5-11H2,1-4H3,(H2,26,27,28,31).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.29, 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-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).