3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid

C28H31F3N4O3 — CID 123178778

About 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid

3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid (PubChem CID 123178778) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid
• PubChem CID: 123178778
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid
• SMILES: CCNC(CC(=O)O)C(=O)c1ccc(N[C@@H](CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)nc1
• InChI: InChI=1S/C28H31F3N4O3/c1-4-32-24(14-26(36)37)27(38)20-9-12-25(34-15-20)35-23(13-17(2)3)19-7-5-18(6-8-19)22-11-10-21(16-33-22)28(29,30)31/h5-12,15-17,23-24,32H,4,13-14H2,1-3H3,(H,34,35)(H,36,37)/t23-,24?/m0/s1
• InChIKey: WAJZSGLIXYITMR-UXMRNZNESA-N
• XLogP: 6.00
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid?

The IUPAC name of 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid (CID 123178778) is 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid.

What is the SMILES notation for 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid?

The canonical SMILES for 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid is CCNC(CC(=O)O)C(=O)c1ccc(N[C@@H](CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cn3)cc2)nc1.

What is the InChIKey of 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid?

The InChIKey is WAJZSGLIXYITMR-UXMRNZNESA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-4-32-24(14-26(36)37)27(38)20-9-12-25(34-15-20)35-23(13-17(2)3)19-7-5-18(6-8-19)22-11-10-21(16-33-22)28(29,30)31/h5-12,15-17,23-24,32H,4,13-14H2,1-3H3,(H,34,35)(H,36,37)/t23-,24?/m0/s1.

What are the key properties of 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid?

3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid has a molecular weight of 528.58 g/mol, XLogP of 6.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-4-[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]-3-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 123178778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).