(2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C30H31ClF3N3O4 — CID 122521917

About (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

(2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122521917) has the molecular formula C30H31ClF3N3O4 and a molecular weight of 590.04 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
• PubChem CID: 122521917
• Molecular Formula: C30H31ClF3N3O4
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.20
• IUPAC Name: (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
• SMILES: COc1ccc(C(CC(=O)N[C@@H](Cc2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H31ClF3N3O4/c1-18(2)27(28(39)30(32,33)34)37-29(40)25(16-22-6-4-5-15-35-22)36-26(38)17-24(19-7-11-21(31)12-8-19)20-9-13-23(41-3)14-10-20/h4-15,18,24-25,27H,16-17H2,1-3H3,(H,36,38)(H,37,40)/t24?,25-,27-/m0/s1
• InChIKey: QMKSNWLXDJEWCE-XICMLOBYSA-N
• XLogP: 5.27
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?

The IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122521917) is (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

What is the SMILES notation for (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?

The canonical SMILES for (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is COc1ccc(C(CC(=O)N[C@@H](Cc2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?

The InChIKey is QMKSNWLXDJEWCE-XICMLOBYSA-N. The full InChI is InChI=1S/C30H31ClF3N3O4/c1-18(2)27(28(39)30(32,33)34)37-29(40)25(16-22-6-4-5-15-35-22)36-26(38)17-24(19-7-11-21(31)12-8-19)20-9-13-23(41-3)14-10-20/h4-15,18,24-25,27H,16-17H2,1-3H3,(H,36,38)(H,37,40)/t24?,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?

(2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 590.04 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).