(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide

C25H30ClF3N2O4 — CID 161471334

About (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide

(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide (PubChem CID 161471334) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
• PubChem CID: 161471334
• Molecular Formula: C25H30ClF3N2O4
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.18
• IUPAC Name: (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide
• SMILES: COc1cccc([C@H](NC(=O)[C@@H](N)Cc2cccc(Cl)c2)C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)c1
• InChI: InChI=1S/C25H30ClF3N2O4/c1-14(2)19(23(33)25(27,28)29)13-21(32)22(16-7-5-9-18(12-16)35-3)31-24(34)20(30)11-15-6-4-8-17(26)10-15/h4-10,12,14,19-20,22-23,33H,11,13,30H2,1-3H3,(H,31,34)/t19-,20-,22-,23-/m0/s1
• InChIKey: WDCWLJUYKVFKJZ-SQOUVECCSA-N
• XLogP: 4.23
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?

The IUPAC name of (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide (CID 161471334) is (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide is COc1cccc([C@H](NC(=O)[C@@H](N)Cc2cccc(Cl)c2)C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)c1.

What is the InChIKey of (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?

The InChIKey is WDCWLJUYKVFKJZ-SQOUVECCSA-N. The full InChI is InChI=1S/C25H30ClF3N2O4/c1-14(2)19(23(33)25(27,28)29)13-21(32)22(16-7-5-9-18(12-16)35-3)31-24(34)20(30)11-15-6-4-8-17(26)10-15/h4-10,12,14,19-20,22-23,33H,11,13,30H2,1-3H3,(H,31,34)/t19-,20-,22-,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide?

(2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide has a molecular weight of 514.97 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(3-chlorophenyl)-N-[(1S,4S,5S)-6,6,6-trifluoro-5-hydroxy-1-(3-methoxyphenyl)-2-oxo-4-propan-2-ylhexyl]propanamide is sourced from PubChem (CID 161471334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).