N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide

C39H30F3N7OS — CID 102446199

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nnc(N(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)C(F)(F)F)s1
InChIInChI=1S/C39H30F3N7OS/c1-2-34-43-45-37(51-34)48(36(50)39(40,41)42)26-27-22-24-28(25-23-27)32-20-12-13-21-33(32)35-44-46-47-49(35)38(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-25H,2,26H2,1H3
InChIKeyQNSCMLRKYRJISA-UHFFFAOYSA-N
MW701.78 g/mol
LogP8.36
Rot. Bonds10

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide (PubChem CID 102446199) has the molecular formula C39H30F3N7OS and a molecular weight of 701.78 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide
PubChem CID102446199
Molecular FormulaC39H30F3N7OS
Molecular Weight701.78 g/mol
Exact Mass701.22
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nnc(N(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)C(F)(F)F)s1
InChIInChI=1S/C39H30F3N7OS/c1-2-34-43-45-37(51-34)48(36(50)39(40,41)42)26-27-22-24-28(25-23-27)32-20-12-13-21-33(32)35-44-46-47-49(35)38(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-25H,2,26H2,1H3
InChIKeyQNSCMLRKYRJISA-UHFFFAOYSA-N
XLogP8.36
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide (CID 102446199) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide is CCc1nnc(N(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)C(F)(F)F)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide?
The InChIKey is QNSCMLRKYRJISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F3N7OS/c1-2-34-43-45-37(51-34)48(36(50)39(40,41)42)26-27-22-24-28(25-23-27)32-20-12-13-21-33(32)35-44-46-47-49(35)38(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-25H,2,26H2,1H3.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide has a molecular weight of 701.78 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 102446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).