N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide

C17H27F4N5O — CID 140623054

IUPACN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCCC1)C1CCC(F)CC1
InChIInChI=1S/C17H27F4N5O/c18-11-7-5-10(6-8-11)15(27)24-16(22-12-3-1-2-4-12)23-14-9-13(25-26-14)17(19,20)21/h10-14,25-26H,1-9H2,(H2,22,23,24,27)
InChIKeyUODWNFPOVSYEDH-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.27
Rot. Bonds3

About N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide

N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide (PubChem CID 140623054) has the molecular formula C17H27F4N5O and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
PubChem CID140623054
Molecular FormulaC17H27F4N5O
Molecular Weight393.43 g/mol
Exact Mass393.22
IUPAC NameN-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCCC1)C1CCC(F)CC1
InChIInChI=1S/C17H27F4N5O/c18-11-7-5-10(6-8-11)15(27)24-16(22-12-3-1-2-4-12)23-14-9-13(25-26-14)17(19,20)21/h10-14,25-26H,1-9H2,(H2,22,23,24,27)
InChIKeyUODWNFPOVSYEDH-UHFFFAOYSA-N
XLogP2.27
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.27
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-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide (CID 140623054) is N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide is O=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCCC1)C1CCC(F)CC1.
What is the InChIKey of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
The InChIKey is UODWNFPOVSYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F4N5O/c18-11-7-5-10(6-8-11)15(27)24-16(22-12-3-1-2-4-12)23-14-9-13(25-26-14)17(19,20)21/h10-14,25-26H,1-9H2,(H2,22,23,24,27).
What are the key properties of N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide?
N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-cyclopentyl-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).