ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C22H18Cl2F6N2O6 — CID 98307516

About ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 98307516) has the molecular formula C22H18Cl2F6N2O6 and a molecular weight of 591.29 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• PubChem CID: 98307516
• Molecular Formula: C22H18Cl2F6N2O6
• Molecular Weight: 591.29 g/mol
• Exact Mass: 590.04
• IUPAC Name: ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• SMILES: CCOC(=O)[C@](O)(c1ccc(N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(=O)OC)C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C22H18Cl2F6N2O6/c1-3-38-17(34)19(36,21(25,26)27)11-4-7-13(8-5-11)31-20(18(35)37-2,22(28,29)30)32-16(33)14-9-6-12(23)10-15(14)24/h4-10,31,36H,3H2,1-2H3,(H,32,33)/t19-,20+/m1/s1
• InChIKey: KRHOZLMRCOLWCE-UXHICEINSA-N
• XLogP: 4.58
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.29
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The IUPAC name of ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 98307516) is ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The canonical SMILES for ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)(c1ccc(N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(=O)OC)C(F)(F)F)cc1)C(F)(F)F.

What is the InChIKey of ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The InChIKey is KRHOZLMRCOLWCE-UXHICEINSA-N. The full InChI is InChI=1S/C22H18Cl2F6N2O6/c1-3-38-17(34)19(36,21(25,26)27)11-4-7-13(8-5-11)31-20(18(35)37-2,22(28,29)30)32-16(33)14-9-6-12(23)10-15(14)24/h4-10,31,36H,3H2,1-2H3,(H,32,33)/t19-,20+/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 591.29 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 98307516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).