(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C26H27F3N8S — CID 121304708

IUPAC(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27F3N8S/c1-36-23(19-5-3-18(4-6-19)22-30-34-35-31-22)32-33-24(36)38-14-2-12-37-13-11-25(16-37)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H,30,31,34,35)/t21-,25+/m1/s1
InChIKeyIWCSEKQLVZIHPU-BWKNWUBXSA-N
MW540.62 g/mol
LogP5.04
Rot. Bonds8

About (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121304708) has the molecular formula C26H27F3N8S and a molecular weight of 540.62 g/mol. Its IUPAC name is (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121304708
Molecular FormulaC26H27F3N8S
Molecular Weight540.62 g/mol
Exact Mass540.20
IUPAC Name(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C26H27F3N8S/c1-36-23(19-5-3-18(4-6-19)22-30-34-35-31-22)32-33-24(36)38-14-2-12-37-13-11-25(16-37)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H,30,31,34,35)/t21-,25+/m1/s1
InChIKeyIWCSEKQLVZIHPU-BWKNWUBXSA-N
XLogP5.04
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

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Related Compounds

CID 121304414
CID 121304414
CID 121304437
CID 121304437
CID 121304510
CID 121304510
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 121304744
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
5-[4''-(3-Butyl-5-isobutylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9981071
5-[4''-(3-Butyl-5-cyclohexylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10032191
5-[4''-(3-Butyl-5-methylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10076683
5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 10096735
5-[4''-(3-Butyl-5-phenethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10323527

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121304708) is (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is IWCSEKQLVZIHPU-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H27F3N8S/c1-36-23(19-5-3-18(4-6-19)22-30-34-35-31-22)32-33-24(36)38-14-2-12-37-13-11-25(16-37)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H,30,31,34,35)/t21-,25+/m1/s1.
What are the key properties of (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 540.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[3-[[4-methyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).