N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H21F3N2O2S — CID 42680415

IUPACN-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)C1CN(C(=O)c2cccs2)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3
InChIKeyKLVHHQLDPREJKY-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.10
Rot. Bonds4

About N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42680415) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42680415
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC NameN-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)C1CN(C(=O)c2cccs2)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3
InChIKeyKLVHHQLDPREJKY-UHFFFAOYSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42680415) is N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCN(C)C(=O)C1CN(C(=O)c2cccs2)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KLVHHQLDPREJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c1-3-24(2)18(26)16-12-25(19(27)17-8-5-9-28-17)11-15(16)13-6-4-7-14(10-13)20(21,22)23/h4-10,15-16H,3,11-12H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).