1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide

C27H28F7N3O5S — CID 122660522

IUPAC1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F7N3O5S/c1-16(38)36-12-10-17(11-13-36)24(39)35-15-21-6-2-18-14-19(25(40,26(29,30)31)27(32,33)34)3-9-23(18)37(21)43(41,42)22-7-4-20(28)5-8-22/h3-5,7-9,14,17,21,40H,2,6,10-13,15H2,1H3,(H,35,39)/t21-/m0/s1
InChIKeyKSSVQBXNLITGOL-NRFANRHFSA-N
MW639.59 g/mol
LogP4.02
Rot. Bonds6

About 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide

1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 122660522) has the molecular formula C27H28F7N3O5S and a molecular weight of 639.59 g/mol. Its IUPAC name is 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID122660522
Molecular FormulaC27H28F7N3O5S
Molecular Weight639.59 g/mol
Exact Mass639.16
IUPAC Name1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H28F7N3O5S/c1-16(38)36-12-10-17(11-13-36)24(39)35-15-21-6-2-18-14-19(25(40,26(29,30)31)27(32,33)34)3-9-23(18)37(21)43(41,42)22-7-4-20(28)5-8-22/h3-5,7-9,14,17,21,40H,2,6,10-13,15H2,1H3,(H,35,39)/t21-/m0/s1
InChIKeyKSSVQBXNLITGOL-NRFANRHFSA-N
XLogP4.02
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide (CID 122660522) is 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is KSSVQBXNLITGOL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28F7N3O5S/c1-16(38)36-12-10-17(11-13-36)24(39)35-15-21-6-2-18-14-19(25(40,26(29,30)31)27(32,33)34)3-9-23(18)37(21)43(41,42)22-7-4-20(28)5-8-22/h3-5,7-9,14,17,21,40H,2,6,10-13,15H2,1H3,(H,35,39)/t21-/m0/s1.
What are the key properties of 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide?
1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 639.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 122660522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).