N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

C22H36F5N7O2 — CID 140674651

IUPACN-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCN1CC(C(=O)N/C(=N\C2CC(C3CCC(O)C(F)C3)NN2)NC2CCCC(F)C2)C(C(F)(F)F)N1
InChIInChI=1S/C22H36F5N7O2/c1-34-10-14(19(33-34)22(25,26)27)20(36)30-21(28-13-4-2-3-12(23)8-13)29-18-9-16(31-32-18)11-5-6-17(35)15(24)7-11/h11-19,31-33,35H,2-10H2,1H3,(H2,28,29,30,36)
InChIKeyNLJACVQGKPCHPN-UHFFFAOYSA-N
MW525.57 g/mol
LogP1.02
Rot. Bonds4

About N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (PubChem CID 140674651) has the molecular formula C22H36F5N7O2 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
PubChem CID140674651
Molecular FormulaC22H36F5N7O2
Molecular Weight525.57 g/mol
Exact Mass525.29
IUPAC NameN-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCN1CC(C(=O)N/C(=N\C2CC(C3CCC(O)C(F)C3)NN2)NC2CCCC(F)C2)C(C(F)(F)F)N1
InChIInChI=1S/C22H36F5N7O2/c1-34-10-14(19(33-34)22(25,26)27)20(36)30-21(28-13-4-2-3-12(23)8-13)29-18-9-16(31-32-18)11-5-6-17(35)15(24)7-11/h11-19,31-33,35H,2-10H2,1H3,(H2,28,29,30,36)
InChIKeyNLJACVQGKPCHPN-UHFFFAOYSA-N
XLogP1.02
TPSA113.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The IUPAC name of N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (CID 140674651) is N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.
What is the SMILES notation for N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The canonical SMILES for N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is CN1CC(C(=O)N/C(=N\C2CC(C3CCC(O)C(F)C3)NN2)NC2CCCC(F)C2)C(C(F)(F)F)N1.
What is the InChIKey of N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The InChIKey is NLJACVQGKPCHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F5N7O2/c1-34-10-14(19(33-34)22(25,26)27)20(36)30-21(28-13-4-2-3-12(23)8-13)29-18-9-16(31-32-18)11-5-6-17(35)15(24)7-11/h11-19,31-33,35H,2-10H2,1H3,(H2,28,29,30,36).
What are the key properties of N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 1.02, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-(3-fluorocyclohexyl)-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 140674651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).