N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C10H18F3N3O — CID 63710762

IUPACN-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)9(3-6-15-7-9)8(17)16-5-2-1-4-14/h15H,1-7,14H2,(H,16,17)
InChIKeyDNRLWHUUNAKJNA-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.38
Rot. Bonds5

About N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63710762) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63710762
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC NameN-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNCCCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)9(3-6-15-7-9)8(17)16-5-2-1-4-14/h15H,1-7,14H2,(H,16,17)
InChIKeyDNRLWHUUNAKJNA-UHFFFAOYSA-N
XLogP0.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.38
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-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63710762) is N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is NCCCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is DNRLWHUUNAKJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c11-10(12,13)9(3-6-15-7-9)8(17)16-5-2-1-4-14/h15H,1-7,14H2,(H,16,17).
What are the key properties of N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 253.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63710762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).