(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C27H32F3N3O5 — CID 122587356

About (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122587356) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
• PubChem CID: 122587356
• Molecular Formula: C27H32F3N3O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
• SMILES: CCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc(C#N)c(OCC(F)(F)F)c1)C1CCOCC1
• InChI: InChI=1S/C27H32F3N3O5/c1-3-33(22-8-10-37-11-9-22)24-7-5-18(20(16-36-2)13-26(34)35)12-23(24)32-21-6-4-19(15-31)25(14-21)38-17-27(28,29)30/h4-7,12,14,20,22,32H,3,8-11,13,16-17H2,1-2H3,(H,34,35)/t20-/m1/s1
• InChIKey: NDHBSIIPNFPSKM-HXUWFJFHSA-N
• XLogP: 5.45
• TPSA: 104.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?

The IUPAC name of (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122587356) is (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

What is the SMILES notation for (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?

The canonical SMILES for (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is CCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ccc(C#N)c(OCC(F)(F)F)c1)C1CCOCC1.

What is the InChIKey of (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?

The InChIKey is NDHBSIIPNFPSKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-3-33(22-8-10-37-11-9-22)24-7-5-18(20(16-36-2)13-26(34)35)12-23(24)32-21-6-4-19(15-31)25(14-21)38-17-27(28,29)30/h4-7,12,14,20,22,32H,3,8-11,13,16-17H2,1-2H3,(H,34,35)/t20-/m1/s1.

What are the key properties of (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?

(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 535.56 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).