tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate

C26H29F4N3O4 — CID 140557168

About tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 140557168) has the molecular formula C26H29F4N3O4 and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 140557168
• Molecular Formula: C26H29F4N3O4
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.21
• IUPAC Name: tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C26H29F4N3O4/c1-15(31-24(36)37-25(2,3)4)23(35)33-11-10-18-17(14-33)6-5-7-21(18)32-22(34)13-16-8-9-19(20(27)12-16)26(28,29)30/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,31,36)(H,32,34)/t15-/m0/s1
• InChIKey: ZSEFHULRFIRDLV-HNNXBMFYSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate (CID 140557168) is tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCc2c(cccc2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZSEFHULRFIRDLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29F4N3O4/c1-15(31-24(36)37-25(2,3)4)23(35)33-11-10-18-17(14-33)6-5-7-21(18)32-22(34)13-16-8-9-19(20(27)12-16)26(28,29)30/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,31,36)(H,32,34)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 523.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140557168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).