3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid

C27H28F3NO4S — CID 11951603

IUPAC3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C27H28F3NO4S/c1-17(2)3-12-22(23-13-14-24(36-23)26(34)31-16-15-25(32)33)35-21-10-6-19(7-11-21)18-4-8-20(9-5-18)27(28,29)30/h4-11,13-14,17,22H,3,12,15-16H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyNQZNMOMPXWILRS-UHFFFAOYSA-N
MW519.59 g/mol
LogP7.19
Rot. Bonds11

About 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11951603) has the molecular formula C27H28F3NO4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11951603
Molecular FormulaC27H28F3NO4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C27H28F3NO4S/c1-17(2)3-12-22(23-13-14-24(36-23)26(34)31-16-15-25(32)33)35-21-10-6-19(7-11-21)18-4-8-20(9-5-18)27(28,29)30/h4-11,13-14,17,22H,3,12,15-16H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyNQZNMOMPXWILRS-UHFFFAOYSA-N
XLogP7.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11951603) is 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)CCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is NQZNMOMPXWILRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4S/c1-17(2)3-12-22(23-13-14-24(36-23)26(34)31-16-15-25(32)33)35-21-10-6-19(7-11-21)18-4-8-20(9-5-18)27(28,29)30/h4-11,13-14,17,22H,3,12,15-16H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 7.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11951603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).