N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

C27H49F4N7O — CID 123534648

IUPACN-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCCCC(C)CC1(CCC)NNC(N/C(=N/CC(C)(C)C)NC(=O)C2CN(C)NC2C(F)(F)F)C1=C(F)CC
InChIInChI=1S/C27H49F4N7O/c1-9-12-17(4)14-26(13-10-2)20(19(28)11-3)22(35-37-26)33-24(32-16-25(5,6)7)34-23(39)18-15-38(8)36-21(18)27(29,30)31/h17-18,21-22,35-37H,9-16H2,1-8H3,(H2,32,33,34,39)
InChIKeyXLVUOHCKAROWNM-UHFFFAOYSA-N
MW563.73 g/mol
LogP4.52
Rot. Bonds10

About N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide

N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (PubChem CID 123534648) has the molecular formula C27H49F4N7O and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
PubChem CID123534648
Molecular FormulaC27H49F4N7O
Molecular Weight563.73 g/mol
Exact Mass563.39
IUPAC NameN-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
SMILESCCCC(C)CC1(CCC)NNC(N/C(=N/CC(C)(C)C)NC(=O)C2CN(C)NC2C(F)(F)F)C1=C(F)CC
InChIInChI=1S/C27H49F4N7O/c1-9-12-17(4)14-26(13-10-2)20(19(28)11-3)22(35-37-26)33-24(32-16-25(5,6)7)34-23(39)18-15-38(8)36-21(18)27(29,30)31/h17-18,21-22,35-37H,9-16H2,1-8H3,(H2,32,33,34,39)
InChIKeyXLVUOHCKAROWNM-UHFFFAOYSA-N
XLogP4.52
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide (CID 123534648) is N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide.
What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is CCCC(C)CC1(CCC)NNC(N/C(=N/CC(C)(C)C)NC(=O)C2CN(C)NC2C(F)(F)F)C1=C(F)CC.
What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
The InChIKey is XLVUOHCKAROWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F4N7O/c1-9-12-17(4)14-26(13-10-2)20(19(28)11-3)22(35-37-26)33-24(32-16-25(5,6)7)34-23(39)18-15-38(8)36-21(18)27(29,30)31/h17-18,21-22,35-37H,9-16H2,1-8H3,(H2,32,33,34,39).
What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide?
N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2,2-dimethylpropyl)-N-[4-(1-fluoropropylidene)-5-(2-methylpentyl)-5-propylpyrazolidin-3-yl]carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 123534648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).