1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C28H29F7N2O4 — CID 134498705

IUPAC1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](CO)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H29F7N2O4/c1-17(39)36-12-10-19(11-13-36)24(40)37-14-23(25(15-37,16-38)20-6-8-22(29)9-7-20)18-2-4-21(5-3-18)26(41,27(30,31)32)28(33,34)35/h2-9,19,23,38,41H,10-16H2,1H3/t23-,25-/m0/s1
InChIKeyJJNAQMBQZXNSPA-ZCYQVOJMSA-N
MW590.54 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 134498705) has the molecular formula C28H29F7N2O4 and a molecular weight of 590.54 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID134498705
Molecular FormulaC28H29F7N2O4
Molecular Weight590.54 g/mol
Exact Mass590.20
IUPAC Name1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](CO)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H29F7N2O4/c1-17(39)36-12-10-19(11-13-36)24(40)37-14-23(25(15-37,16-38)20-6-8-22(29)9-7-20)18-2-4-21(5-3-18)26(41,27(30,31)32)28(33,34)35/h2-9,19,23,38,41H,10-16H2,1H3/t23-,25-/m0/s1
InChIKeyJJNAQMBQZXNSPA-ZCYQVOJMSA-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-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 134498705) is 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](CO)(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is JJNAQMBQZXNSPA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H29F7N2O4/c1-17(39)36-12-10-19(11-13-36)24(40)37-14-23(25(15-37,16-38)20-6-8-22(29)9-7-20)18-2-4-21(5-3-18)26(41,27(30,31)32)28(33,34)35/h2-9,19,23,38,41H,10-16H2,1H3/t23-,25-/m0/s1.
What are the key properties of 1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone 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-[(3R,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134498705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).