3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid

C25H23F3N4O3S — CID 70695743

IUPAC3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3CCC(=O)O)s1
InChIInChI=1S/C25H23F3N4O3S/c1-2-3-13-32(23(35)16-7-9-17(10-8-16)25(26,27)28)24-30-29-22(36-24)19-5-4-6-20-18(19)11-14-31(20)15-12-21(33)34/h4-11,14H,2-3,12-13,15H2,1H3,(H,33,34)
InChIKeyUNVWJXYKCKGIGW-UHFFFAOYSA-N
MW516.55 g/mol
LogP6.10
Rot. Bonds9

About 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid

3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid (PubChem CID 70695743) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid
PubChem CID70695743
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3CCC(=O)O)s1
InChIInChI=1S/C25H23F3N4O3S/c1-2-3-13-32(23(35)16-7-9-17(10-8-16)25(26,27)28)24-30-29-22(36-24)19-5-4-6-20-18(19)11-14-31(20)15-12-21(33)34/h4-11,14H,2-3,12-13,15H2,1H3,(H,33,34)
InChIKeyUNVWJXYKCKGIGW-UHFFFAOYSA-N
XLogP6.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid (CID 70695743) is 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid is CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nnc(-c2cccc3c2ccn3CCC(=O)O)s1.
What is the InChIKey of 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid?
The InChIKey is UNVWJXYKCKGIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-2-3-13-32(23(35)16-7-9-17(10-8-16)25(26,27)28)24-30-29-22(36-24)19-5-4-6-20-18(19)11-14-31(20)15-12-21(33)34/h4-11,14H,2-3,12-13,15H2,1H3,(H,33,34).
What are the key properties of 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid?
3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid has a molecular weight of 516.55 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 70695743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).