4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide

C24H31F3N4O3 — CID 24890071

IUPAC4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(/C(N)=N\O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H31F3N4O3/c1-22(2)17(12-34-18-4-3-16(10-29-18)24(25,26)27)11-31(21(22)32)19-14-5-13-6-15(19)9-23(7-13,8-14)20(28)30-33/h3-4,10,13-15,17,19,33H,5-9,11-12H2,1-2H3,(H2,28,30)
InChIKeyUZCSLSQPVOHMEK-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.91
Rot. Bonds5

About 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide

4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide (PubChem CID 24890071) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide.

Molecular Properties

Compound Name4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
PubChem CID24890071
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
SMILESCC1(C)C(=O)N(C2C3CC4CC2CC(/C(N)=N\O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H31F3N4O3/c1-22(2)17(12-34-18-4-3-16(10-29-18)24(25,26)27)11-31(21(22)32)19-14-5-13-6-15(19)9-23(7-13,8-14)20(28)30-33/h3-4,10,13-15,17,19,33H,5-9,11-12H2,1-2H3,(H2,28,30)
InChIKeyUZCSLSQPVOHMEK-UHFFFAOYSA-N
XLogP3.91
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The IUPAC name of 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide (CID 24890071) is 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide.
What is the SMILES notation for 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The canonical SMILES for 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide is CC1(C)C(=O)N(C2C3CC4CC2CC(/C(N)=N\O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The InChIKey is UZCSLSQPVOHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-22(2)17(12-34-18-4-3-16(10-29-18)24(25,26)27)11-31(21(22)32)19-14-5-13-6-15(19)9-23(7-13,8-14)20(28)30-33/h3-4,10,13-15,17,19,33H,5-9,11-12H2,1-2H3,(H2,28,30).
What are the key properties of 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide has a molecular weight of 480.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide is sourced from PubChem (CID 24890071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).