1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone

C28H29F7N2O4 — CID 153313900

IUPAC1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H29F7N2O4/c1-25(19-6-8-21(29)9-7-19)16-37(24(40)18-10-12-36(13-11-18)23(39)15-38)14-22(25)17-2-4-20(5-3-17)26(41,27(30,31)32)28(33,34)35/h2-9,18,22,38,41H,10-16H2,1H3/t22-,25+/m0/s1
InChIKeyZSAIHERMGKDZLS-WIOPSUGQSA-N
MW590.54 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 153313900) has the molecular formula C28H29F7N2O4 and a molecular weight of 590.54 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID153313900
Molecular FormulaC28H29F7N2O4
Molecular Weight590.54 g/mol
Exact Mass590.20
IUPAC Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H29F7N2O4/c1-25(19-6-8-21(29)9-7-19)16-37(24(40)18-10-12-36(13-11-18)23(39)15-38)14-22(25)17-2-4-20(5-3-17)26(41,27(30,31)32)28(33,34)35/h2-9,18,22,38,41H,10-16H2,1H3/t22-,25+/m0/s1
InChIKeyZSAIHERMGKDZLS-WIOPSUGQSA-N
XLogP4.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone (CID 153313900) is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is ZSAIHERMGKDZLS-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H29F7N2O4/c1-25(19-6-8-21(29)9-7-19)16-37(24(40)18-10-12-36(13-11-18)23(39)15-38)14-22(25)17-2-4-20(5-3-17)26(41,27(30,31)32)28(33,34)35/h2-9,18,22,38,41H,10-16H2,1H3/t22-,25+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 590.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 153313900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).