(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate

C24H27F4N3O6S — CID 118187835

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate (PubChem CID 118187835) has the molecular formula C24H27F4N3O6S and a molecular weight of 561.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
• PubChem CID: 118187835
• Molecular Formula: C24H27F4N3O6S
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Cc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C24H27F4N3O6S/c1-14(32)29-12-15-9-16-5-6-17(30-22(33)37-23(2,3)24(26,27)28)10-20(16)31(13-15)38(34,35)18-7-8-19(25)21(11-18)36-4/h5-8,10-11,15H,9,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-/m0/s1
• InChIKey: ZLZMKMIKOVNBMM-HNNXBMFYSA-N
• XLogP: 4.23
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate (CID 118187835) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate is COc1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Cc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The InChIKey is ZLZMKMIKOVNBMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27F4N3O6S/c1-14(32)29-12-15-9-16-5-6-17(30-22(33)37-23(2,3)24(26,27)28)10-20(16)31(13-15)38(34,35)18-7-8-19(25)21(11-18)36-4/h5-8,10-11,15H,9,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate has a molecular weight of 561.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-3-(acetamidomethyl)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate is sourced from PubChem (CID 118187835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).