3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C12H10F6N2O — CID 63719915

IUPAC3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H10F6N2O/c13-7-3-6(4-8(14)9(7)15)20-10(21)11(12(16,17)18)1-2-19-5-11/h3-4,19H,1-2,5H2,(H,20,21)
InChIKeyZMHJBZBDJCKJPF-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.58
Rot. Bonds2

About 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 63719915) has the molecular formula C12H10F6N2O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID63719915
Molecular FormulaC12H10F6N2O
Molecular Weight312.21 g/mol
Exact Mass312.07
IUPAC Name3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H10F6N2O/c13-7-3-6(4-8(14)9(7)15)20-10(21)11(12(16,17)18)1-2-19-5-11/h3-4,19H,1-2,5H2,(H,20,21)
InChIKeyZMHJBZBDJCKJPF-UHFFFAOYSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-5-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79049706
N-(4-fluoro-3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63720093
N-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710418
N-(2,3-difluorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710231
4-methyl-N-(3,4,5-trifluorophenyl)piperidine-4-carboxamide
CID 55177366
N-(2,6-difluoro-3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82801087
N-(2,6-dichloro-4-fluorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 83078951
N-(3,4-difluoro-5-propan-2-ylphenyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 171760060
N-(4-bromo-3-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82861189
N-(1-methyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710039
N-(2,5-dichloro-4-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 104727096
3-(trifluoromethyl)pyrrolidine-3-carbohydrazide
CID 63992790

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 63719915) is 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZMHJBZBDJCKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O/c13-7-3-6(4-8(14)9(7)15)20-10(21)11(12(16,17)18)1-2-19-5-11/h3-4,19H,1-2,5H2,(H,20,21).
What are the key properties of 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).