2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C27H31F3N4O4 — CID 22632154

About 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 22632154) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• PubChem CID: 22632154
• Molecular Formula: C27H31F3N4O4
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• SMILES: O=C(O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C27H31F3N4O4/c28-27(29,30)22-6-3-18(4-7-22)16-34-17-21-14-23(38-12-2-11-33-26-31-9-1-10-32-26)8-5-19(21)13-20(25(34)37)15-24(35)36/h3-8,14,20H,1-2,9-13,15-17H2,(H,35,36)(H2,31,32,33)
• InChIKey: ALBSDNWEUVWZEI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The IUPAC name of 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 22632154) is 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The canonical SMILES for 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccc(OCCCNC3=NCCCN3)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The InChIKey is ALBSDNWEUVWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c28-27(29,30)22-6-3-18(4-7-22)16-34-17-21-14-23(38-12-2-11-33-26-31-9-1-10-32-26)8-5-19(21)13-20(25(34)37)15-24(35)36/h3-8,14,20H,1-2,9-13,15-17H2,(H,35,36)(H2,31,32,33).

What are the key properties of 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 532.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 22632154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).