benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid

C55H63F6N5O9 — CID 123881996

About benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid

benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid (PubChem CID 123881996) has the molecular formula C55H63F6N5O9 and a molecular weight of 1052.12 g/mol. Its IUPAC name is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
• PubChem CID: 123881996
• Molecular Formula: C55H63F6N5O9
• Molecular Weight: 1052.12 g/mol
• Exact Mass: 1051.45
• IUPAC Name: benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.CC1(C)Cc2cc(C(F)(F)F)c(C(=O)O)cc2N(CCNC(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C32H40F3N3O4.C23H23F3N2O5/c1-21(2)38(24-13-9-6-10-14-24)28(39)25-18-27-23(17-26(25)32(33,34)35)19-31(3,4)29(40)37(27)16-15-36-30(41)42-20-22-11-7-5-8-12-22;1-22(2)12-15-10-17(23(24,25)26)16(19(29)30)11-18(15)28(20(22)31)9-8-27-21(32)33-13-14-6-4-3-5-7-14/h5,7-8,11-12,17-18,21,24H,6,9-10,13-16,19-20H2,1-4H3,(H,36,41);3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,32)(H,29,30)
• InChIKey: KGCOHVIYJRHEEX-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.12
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?

The IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid (CID 123881996) is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid.

What is the SMILES notation for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?

The canonical SMILES for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.CC1(C)Cc2cc(C(F)(F)F)c(C(=O)O)cc2N(CCNC(=O)OCc2ccccc2)C1=O.

What is the InChIKey of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?

The InChIKey is KGCOHVIYJRHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O4.C23H23F3N2O5/c1-21(2)38(24-13-9-6-10-14-24)28(39)25-18-27-23(17-26(25)32(33,34)35)19-31(3,4)29(40)37(27)16-15-36-30(41)42-20-22-11-7-5-8-12-22;1-22(2)12-15-10-17(23(24,25)26)16(19(29)30)11-18(15)28(20(22)31)9-8-27-21(32)33-13-14-6-4-3-5-7-14/h5,7-8,11-12,17-18,21,24H,6,9-10,13-16,19-20H2,1-4H3,(H,36,41);3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,32)(H,29,30).

What are the key properties of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid?

benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid has a molecular weight of 1052.12 g/mol, XLogP of 10.98, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate;3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylic acid is sourced from PubChem (CID 123881996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).