ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate

C28H33F4N3O7S — CID 122660485

IUPACethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCC1(O)CCN(C(=O)C[C@@H]2CCc3cc(C(C)(O)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H33F4N3O7S/c1-3-42-25(37)33-16-27(39)12-13-34(17-27)24(36)15-21-8-4-18-14-19(26(2,38)28(30,31)32)5-11-23(18)35(21)43(40,41)22-9-6-20(29)7-10-22/h5-7,9-11,14,21,38-39H,3-4,8,12-13,15-17H2,1-2H3,(H,33,37)/t21-,26?,27?/m0/s1
InChIKeyYELNXVQEXYVXLF-HTFLBPPUSA-N
MW631.65 g/mol
LogP3.21
Rot. Bonds8

About ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate

ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate (PubChem CID 122660485) has the molecular formula C28H33F4N3O7S and a molecular weight of 631.65 g/mol. Its IUPAC name is ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate
PubChem CID122660485
Molecular FormulaC28H33F4N3O7S
Molecular Weight631.65 g/mol
Exact Mass631.20
IUPAC Nameethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCCOC(=O)NCC1(O)CCN(C(=O)C[C@@H]2CCc3cc(C(C)(O)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H33F4N3O7S/c1-3-42-25(37)33-16-27(39)12-13-34(17-27)24(36)15-21-8-4-18-14-19(26(2,38)28(30,31)32)5-11-23(18)35(21)43(40,41)22-9-6-20(29)7-10-22/h5-7,9-11,14,21,38-39H,3-4,8,12-13,15-17H2,1-2H3,(H,33,37)/t21-,26?,27?/m0/s1
InChIKeyYELNXVQEXYVXLF-HTFLBPPUSA-N
XLogP3.21
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.65
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate (CID 122660485) is ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate is CCOC(=O)NCC1(O)CCN(C(=O)C[C@@H]2CCc3cc(C(C)(O)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate?
The InChIKey is YELNXVQEXYVXLF-HTFLBPPUSA-N. The full InChI is InChI=1S/C28H33F4N3O7S/c1-3-42-25(37)33-16-27(39)12-13-34(17-27)24(36)15-21-8-4-18-14-19(26(2,38)28(30,31)32)5-11-23(18)35(21)43(40,41)22-9-6-20(29)7-10-22/h5-7,9-11,14,21,38-39H,3-4,8,12-13,15-17H2,1-2H3,(H,33,37)/t21-,26?,27?/m0/s1.
What are the key properties of ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate?
ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate has a molecular weight of 631.65 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]-3-hydroxypyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 122660485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).