N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

C17H20F3N5O3S — CID 55430474

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
SMILESCCN(C(=O)C(C)n1nnc(-c2cccc(C(F)(F)F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20F3N5O3S/c1-3-24(14-7-8-29(27,28)10-14)16(26)11(2)25-22-15(21-23-25)12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,14H,3,7-8,10H2,1-2H3
InChIKeyKPZQJRFDRUWRCY-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.96
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide (PubChem CID 55430474) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
PubChem CID55430474
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
SMILESCCN(C(=O)C(C)n1nnc(-c2cccc(C(F)(F)F)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20F3N5O3S/c1-3-24(14-7-8-29(27,28)10-14)16(26)11(2)25-22-15(21-23-25)12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,14H,3,7-8,10H2,1-2H3
InChIKeyKPZQJRFDRUWRCY-UHFFFAOYSA-N
XLogP1.96
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopropyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
CID 30396293
(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
CID 95270096
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
(2R)-N-(2-fluorophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
CID 9353497
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2663475
N-(3-bromophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide
CID 55430423
2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 106591044
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
CID 35043514
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8781862
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide (CID 55430474) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide is CCN(C(=O)C(C)n1nnc(-c2cccc(C(F)(F)F)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
The InChIKey is KPZQJRFDRUWRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-3-24(14-7-8-29(27,28)10-14)16(26)11(2)25-22-15(21-23-25)12-5-4-6-13(9-12)17(18,19)20/h4-6,9,11,14H,3,7-8,10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide has a molecular weight of 431.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide is sourced from PubChem (CID 55430474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).