[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate

C27H30F3N3O5S — CID 24770778

IUPAC[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H30F3N3O5S/c1-18(34)31-12-14-32(15-13-31)26(35)38-27(10-11-27)25-7-3-6-24(19-4-2-5-20(28)16-19)33(25)39(36,37)21-8-9-22(29)23(30)17-21/h2,4-5,8-9,16-17,24-25H,3,6-7,10-15H2,1H3/t24-,25+/m0/s1
InChIKeyFUCDYSWVNPMBGC-LOSJGSFVSA-N
MW565.61 g/mol
LogP4.22
Rot. Bonds5

About [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate

[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate (PubChem CID 24770778) has the molecular formula C27H30F3N3O5S and a molecular weight of 565.61 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
PubChem CID24770778
Molecular FormulaC27H30F3N3O5S
Molecular Weight565.61 g/mol
Exact Mass565.19
IUPAC Name[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H30F3N3O5S/c1-18(34)31-12-14-32(15-13-31)26(35)38-27(10-11-27)25-7-3-6-24(19-4-2-5-20(28)16-19)33(25)39(36,37)21-8-9-22(29)23(30)17-21/h2,4-5,8-9,16-17,24-25H,3,6-7,10-15H2,1H3/t24-,25+/m0/s1
InChIKeyFUCDYSWVNPMBGC-LOSJGSFVSA-N
XLogP4.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate (CID 24770778) is [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
The InChIKey is FUCDYSWVNPMBGC-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H30F3N3O5S/c1-18(34)31-12-14-32(15-13-31)26(35)38-27(10-11-27)25-7-3-6-24(19-4-2-5-20(28)16-19)33(25)39(36,37)21-8-9-22(29)23(30)17-21/h2,4-5,8-9,16-17,24-25H,3,6-7,10-15H2,1H3/t24-,25+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate?
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate has a molecular weight of 565.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 24770778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).