1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

C27H24F4N2O4S — CID 158200891

IUPAC1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O4S/c28-19-5-8-21(9-6-19)38(35,36)26-22(11-17-13-37-14-23(17)26)25(34)10-7-20-12-24(33-15-32-20)16-1-3-18(4-2-16)27(29,30)31/h1-6,8-9,12,15,17,22-23,26H,7,10-11,13-14H2/t17-,22-,23+,26?/m0/s1
InChIKeyQJLCJMRDNLVOAS-BDIREPLNSA-N
MW548.56 g/mol
LogP4.93
Rot. Bonds7

About 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 158200891) has the molecular formula C27H24F4N2O4S and a molecular weight of 548.56 g/mol. Its IUPAC name is 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
PubChem CID158200891
Molecular FormulaC27H24F4N2O4S
Molecular Weight548.56 g/mol
Exact Mass548.14
IUPAC Name1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O4S/c28-19-5-8-21(9-6-19)38(35,36)26-22(11-17-13-37-14-23(17)26)25(34)10-7-20-12-24(33-15-32-20)16-1-3-18(4-2-16)27(29,30)31/h1-6,8-9,12,15,17,22-23,26H,7,10-11,13-14H2/t17-,22-,23+,26?/m0/s1
InChIKeyQJLCJMRDNLVOAS-BDIREPLNSA-N
XLogP4.93
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
CID 134474789
(3aR,5R,6aS)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
CID 134474790
1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 147886058
1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 158513746
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 161832402
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-3-[6-(4-methylphenyl)pyrimidin-4-yl]propan-1-one
CID 157994987
1-[(3aR,5S,6aS)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158200889
1-[(3aR,5R,6aS)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158200890
1-[(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158200892
1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
CID 161114364
3-[6-(4-cyclopropylphenyl)pyrimidin-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one
CID 161802188
1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
CID 161887955

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 158200891) is 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is QJLCJMRDNLVOAS-BDIREPLNSA-N. The full InChI is InChI=1S/C27H24F4N2O4S/c28-19-5-8-21(9-6-19)38(35,36)26-22(11-17-13-37-14-23(17)26)25(34)10-7-20-12-24(33-15-32-20)16-1-3-18(4-2-16)27(29,30)31/h1-6,8-9,12,15,17,22-23,26H,7,10-11,13-14H2/t17-,22-,23+,26?/m0/s1.
What are the key properties of 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 548.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5S,6aR)-4-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 158200891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).