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

C16H18F3N5O3S — CID 6598920

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F3N5O3S/c1-2-23(13-6-7-28(26,27)10-13)14(25)9-24-21-15(20-22-24)11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyJFDMLAMWVMPPSN-ZDUSSCGKSA-N
MW417.41 g/mol
LogP1.39
Rot. Bonds5

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 6598920) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID6598920
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18F3N5O3S/c1-2-23(13-6-7-28(26,27)10-13)14(25)9-24-21-15(20-22-24)11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3/t13-/m0/s1
InChIKeyJFDMLAMWVMPPSN-ZDUSSCGKSA-N
XLogP1.39
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 6598920) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CCN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is JFDMLAMWVMPPSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c1-2-23(13-6-7-28(26,27)10-13)14(25)9-24-21-15(20-22-24)11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 417.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 6598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).