2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide

C21H21F3N6O2S — CID 3954745

IUPAC2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C21H21F3N6O2S/c1-32-18-7-3-2-6-16(18)30-20(26-27-28-30)33-13-19(31)25-15-9-8-14(21(22,23)24)12-17(15)29-10-4-5-11-29/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,31)
InChIKeyQZCOETXOCQZKRK-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.02
Rot. Bonds7

About 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3954745) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3954745
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C21H21F3N6O2S/c1-32-18-7-3-2-6-16(18)30-20(26-27-28-30)33-13-19(31)25-15-9-8-14(21(22,23)24)12-17(15)29-10-4-5-11-29/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,31)
InChIKeyQZCOETXOCQZKRK-UHFFFAOYSA-N
XLogP4.02
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-2-piperidin-1-ylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4528546
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5041418
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 9231136
2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1175418
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 78761375
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141
N-(2,6-difluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536120
N-(3-fluoro-4-methylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5141094
N-(2,4-dimethoxyphenyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175422
N-(2,6-diethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 997307
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (CID 3954745) is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCCC1.
What is the InChIKey of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QZCOETXOCQZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c1-32-18-7-3-2-6-16(18)30-20(26-27-28-30)33-13-19(31)25-15-9-8-14(21(22,23)24)12-17(15)29-10-4-5-11-29/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,25,31).
What are the key properties of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 478.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3954745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).