N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H20F3N3O2 — CID 63710590

IUPACN-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3N3O2/c1-8(2)9(19)17-5-6-18-10(20)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZKMFRXJOAAKCQO-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.42
Rot. Bonds5

About N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63710590) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63710590
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3N3O2/c1-8(2)9(19)17-5-6-18-10(20)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZKMFRXJOAAKCQO-UHFFFAOYSA-N
XLogP0.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63710590) is N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)C(=O)NCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZKMFRXJOAAKCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-8(2)9(19)17-5-6-18-10(20)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63710590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).