3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid

C26H27F3N2O4S — CID 11951785

IUPAC3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H27F3N2O4S/c1-25(2,3)14-20(21-10-11-22(36-21)24(34)30-13-12-23(32)33)35-18-8-9-19(31-15-18)16-4-6-17(7-5-16)26(27,28)29/h4-11,15,20H,12-14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeySLNJFHHWCAWASL-UHFFFAOYSA-N
MW520.57 g/mol
LogP6.59
Rot. Bonds9

About 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11951785) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11951785
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC Name3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H27F3N2O4S/c1-25(2,3)14-20(21-10-11-22(36-21)24(34)30-13-12-23(32)33)35-18-8-9-19(31-15-18)16-4-6-17(7-5-16)26(27,28)29/h4-11,15,20H,12-14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeySLNJFHHWCAWASL-UHFFFAOYSA-N
XLogP6.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11951785) is 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)(C)CC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is SLNJFHHWCAWASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S/c1-25(2,3)14-20(21-10-11-22(36-21)24(34)30-13-12-23(32)33)35-18-8-9-19(31-15-18)16-4-6-17(7-5-16)26(27,28)29/h4-11,15,20H,12-14H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 520.57 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3,3-dimethyl-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11951785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).