3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid

C27H30F3NO4S — CID 68602289

About 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68602289) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 68602289
• Molecular Formula: C27H30F3NO4S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CC(C)CC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
• InChI: InChI=1S/C27H30F3NO4S/c1-18(2)8-9-21(22-10-11-23(36-22)25(34)31-17-14-24(32)33)35-26(27(28,29)30)15-12-20(13-16-26)19-6-4-3-5-7-19/h3-7,10-13,15,18,21H,8-9,14,16-17H2,1-2H3,(H,31,34)(H,32,33)/t21-,26-/m1/s1
• InChIKey: JOJAMAUNHOCTCS-QFQXNSOFSA-N
• XLogP: 6.79
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68602289) is 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)CC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1.

What is the InChIKey of 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is JOJAMAUNHOCTCS-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-18(2)8-9-21(22-10-11-23(36-22)25(34)31-17-14-24(32)33)35-26(27(28,29)30)15-12-20(13-16-26)19-6-4-3-5-7-19/h3-7,10-13,15,18,21H,8-9,14,16-17H2,1-2H3,(H,31,34)(H,32,33)/t21-,26-/m1/s1.

What are the key properties of 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68602289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).