1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid

C25H23F3N4O2S — CID 90990704

IUPAC1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(Sc2ccc3c(ccn3C3(C(=O)O)CCCC3)c2)c2cn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2S/c1-15-4-5-17(13-19(15)25(26,27)28)22(20-14-29-31-30-20)35-18-6-7-21-16(12-18)8-11-32(21)24(23(33)34)9-2-3-10-24/h4-8,11-14,22H,2-3,9-10H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyYFIKTVAIYPYBQD-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.32
Rot. Bonds6

About 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid

1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid (PubChem CID 90990704) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid
PubChem CID90990704
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(Sc2ccc3c(ccn3C3(C(=O)O)CCCC3)c2)c2cn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2S/c1-15-4-5-17(13-19(15)25(26,27)28)22(20-14-29-31-30-20)35-18-6-7-21-16(12-18)8-11-32(21)24(23(33)34)9-2-3-10-24/h4-8,11-14,22H,2-3,9-10H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyYFIKTVAIYPYBQD-UHFFFAOYSA-N
XLogP6.32
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid (CID 90990704) is 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid is Cc1ccc(C(Sc2ccc3c(ccn3C3(C(=O)O)CCCC3)c2)c2cn[nH]n2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid?
The InChIKey is YFIKTVAIYPYBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-15-4-5-17(13-19(15)25(26,27)28)22(20-14-29-31-30-20)35-18-6-7-21-16(12-18)8-11-32(21)24(23(33)34)9-2-3-10-24/h4-8,11-14,22H,2-3,9-10H2,1H3,(H,33,34)(H,29,30,31).
What are the key properties of 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid?
1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid has a molecular weight of 500.55 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylindol-1-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90990704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).