N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C22H36F5N5O — CID 140623059

IUPACN-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H36F5N5O/c1-3-12(2)28-21(30-20(33)13-4-6-15(7-5-13)22(25,26)27)29-19-11-18(31-32-19)14-8-16(23)10-17(24)9-14/h12-19,31-32H,3-11H2,1-2H3,(H2,28,29,30,33)
InChIKeyFWZRCYUYLWMXLK-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.88
Rot. Bonds5

About N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623059) has the molecular formula C22H36F5N5O and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623059
Molecular FormulaC22H36F5N5O
Molecular Weight481.55 g/mol
Exact Mass481.28
IUPAC NameN-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H36F5N5O/c1-3-12(2)28-21(30-20(33)13-4-6-15(7-5-13)22(25,26)27)29-19-11-18(31-32-19)14-8-16(23)10-17(24)9-14/h12-19,31-32H,3-11H2,1-2H3,(H2,28,29,30,33)
InChIKeyFWZRCYUYLWMXLK-UHFFFAOYSA-N
XLogP3.88
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.88
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-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623059) is N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CCC(C)N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FWZRCYUYLWMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F5N5O/c1-3-12(2)28-21(30-20(33)13-4-6-15(7-5-13)22(25,26)27)29-19-11-18(31-32-19)14-8-16(23)10-17(24)9-14/h12-19,31-32H,3-11H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-butan-2-yl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).