[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C27H28F7NO5S — CID 118220924

IUPAC[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)[C@H]2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H28F7NO5S/c1-23(37)12-14-35(15-13-23)22(36)17-10-11-24(16-17,41(39,40)21-8-6-20(28)7-9-21)18-2-4-19(5-3-18)25(38,26(29,30)31)27(32,33)34/h2-9,17,37-38H,10-16H2,1H3/t17-,24-/m0/s1
InChIKeyVQFCTWCNAFWWDQ-XDHUDOTRSA-N
MW611.58 g/mol
LogP4.98
Rot. Bonds5

About [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone

[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 118220924) has the molecular formula C27H28F7NO5S and a molecular weight of 611.58 g/mol. Its IUPAC name is [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID118220924
Molecular FormulaC27H28F7NO5S
Molecular Weight611.58 g/mol
Exact Mass611.16
IUPAC Name[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)[C@H]2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C27H28F7NO5S/c1-23(37)12-14-35(15-13-23)22(36)17-10-11-24(16-17,41(39,40)21-8-6-20(28)7-9-21)18-2-4-19(5-3-18)25(38,26(29,30)31)27(32,33)34/h2-9,17,37-38H,10-16H2,1H3/t17-,24-/m0/s1
InChIKeyVQFCTWCNAFWWDQ-XDHUDOTRSA-N
XLogP4.98
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 118220924) is [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)[C@H]2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is VQFCTWCNAFWWDQ-XDHUDOTRSA-N. The full InChI is InChI=1S/C27H28F7NO5S/c1-23(37)12-14-35(15-13-23)22(36)17-10-11-24(16-17,41(39,40)21-8-6-20(28)7-9-21)18-2-4-19(5-3-18)25(38,26(29,30)31)27(32,33)34/h2-9,17,37-38H,10-16H2,1H3/t17-,24-/m0/s1.
What are the key properties of [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 611.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 118220924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).