5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide

C26H28F3N5OS2 — CID 159841769

IUPAC5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide
SMILESCCCC(SC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCc2nn[nH]n2)s1
InChIInChI=1S/C26H28F3N5OS2/c1-4-8-20(19-11-12-21(36-19)24(35)30-15-22-31-33-34-32-22)37-25(26(27,28)29)13-16(2)23(17(3)14-25)18-9-6-5-7-10-18/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,30,35)(H,31,32,33,34)
InChIKeyNOTPDRKYJCNJHU-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.89
Rot. Bonds9

About 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide

5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide (PubChem CID 159841769) has the molecular formula C26H28F3N5OS2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide
PubChem CID159841769
Molecular FormulaC26H28F3N5OS2
Molecular Weight547.67 g/mol
Exact Mass547.17
IUPAC Name5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide
SMILESCCCC(SC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCc2nn[nH]n2)s1
InChIInChI=1S/C26H28F3N5OS2/c1-4-8-20(19-11-12-21(36-19)24(35)30-15-22-31-33-34-32-22)37-25(26(27,28)29)13-16(2)23(17(3)14-25)18-9-6-5-7-10-18/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,30,35)(H,31,32,33,34)
InChIKeyNOTPDRKYJCNJHU-UHFFFAOYSA-N
XLogP6.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide (CID 159841769) is 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide is CCCC(SC1(C(F)(F)F)C=C(C)C(c2ccccc2)=C(C)C1)c1ccc(C(=O)NCc2nn[nH]n2)s1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide?
The InChIKey is NOTPDRKYJCNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5OS2/c1-4-8-20(19-11-12-21(36-19)24(35)30-15-22-31-33-34-32-22)37-25(26(27,28)29)13-16(2)23(17(3)14-25)18-9-6-5-7-10-18/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,30,35)(H,31,32,33,34).
What are the key properties of 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide?
5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide has a molecular weight of 547.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylbutyl]-N-(2H-tetrazol-5-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 159841769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).