2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide

C33H28Cl2F3N3O3 — CID 140529730

About 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide

2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide (PubChem CID 140529730) has the molecular formula C33H28Cl2F3N3O3 and a molecular weight of 642.51 g/mol. Its IUPAC name is 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide
• PubChem CID: 140529730
• Molecular Formula: C33H28Cl2F3N3O3
• Molecular Weight: 642.51 g/mol
• Exact Mass: 641.15
• IUPAC Name: 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide
• SMILES: NC(=O)c1ccc(F)c(F)c1[C@H](C(=O)N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H28Cl2F3N3O3/c34-21-6-8-24(26(35)15-21)30(29-25(32(39)42)9-10-27(37)31(29)38)33(43)40-23(18-44-17-19-4-2-1-3-5-19)16-41-13-12-20-14-22(36)7-11-28(20)41/h1-11,14-15,23,30H,12-13,16-18H2,(H2,39,42)(H,40,43)/t23-,30-/m1/s1
• InChIKey: CVTPKSUYEJCRAJ-WVXBCFDCSA-N
• XLogP: 6.41
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide?

The IUPAC name of 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide (CID 140529730) is 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide.

What is the SMILES notation for 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide?

The canonical SMILES for 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide is NC(=O)c1ccc(F)c(F)c1[C@H](C(=O)N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide?

The InChIKey is CVTPKSUYEJCRAJ-WVXBCFDCSA-N. The full InChI is InChI=1S/C33H28Cl2F3N3O3/c34-21-6-8-24(26(35)15-21)30(29-25(32(39)42)9-10-27(37)31(29)38)33(43)40-23(18-44-17-19-4-2-1-3-5-19)16-41-13-12-20-14-22(36)7-11-28(20)41/h1-11,14-15,23,30H,12-13,16-18H2,(H2,39,42)(H,40,43)/t23-,30-/m1/s1.

What are the key properties of 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide?

2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide has a molecular weight of 642.51 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 140529730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).