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]ethanone

C28H29F7N2O3 — CID 134507077

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]ethanone

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]ethanone (PubChem CID 134507077) has the molecular formula C28H29F7N2O3 and a molecular weight of 574.54 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]ethanone.

Molecular Properties

• Compound Name: 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]ethanone
• PubChem CID: 134507077
• Molecular Formula: C28H29F7N2O3
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.21
• IUPAC Name: 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]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C28H29F7N2O3/c1-17(38)36-13-11-19(12-14-36)24(39)37-15-23(25(2,16-37)20-7-9-22(29)10-8-20)18-3-5-21(6-4-18)26(40,27(30,31)32)28(33,34)35/h3-10,19,23,40H,11-16H2,1-2H3/t23-,25+/m0/s1
• InChIKey: PLEBLNIHUKCNPF-UKILVPOCSA-N
• XLogP: 5.28
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]ethanone?

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]ethanone (CID 134507077) 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]ethanone.

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]ethanone?

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]ethanone is CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)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]ethanone?

The InChIKey is PLEBLNIHUKCNPF-UKILVPOCSA-N. The full InChI is InChI=1S/C28H29F7N2O3/c1-17(38)36-13-11-19(12-14-36)24(39)37-15-23(25(2,16-37)20-7-9-22(29)10-8-20)18-3-5-21(6-4-18)26(40,27(30,31)32)28(33,34)35/h3-10,19,23,40H,11-16H2,1-2H3/t23-,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]ethanone?

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]ethanone has a molecular weight of 574.54 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]ethanone is sourced from PubChem (CID 134507077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).