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

C27H28F7N3O3 — CID 153313913

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

4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide (PubChem CID 153313913) has the molecular formula C27H28F7N3O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
• PubChem CID: 153313913
• Molecular Formula: C27H28F7N3O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
• SMILES: C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C27H28F7N3O3/c1-24(18-6-8-20(28)9-7-18)15-37(22(38)17-10-12-36(13-11-17)23(35)39)14-21(24)16-2-4-19(5-3-16)25(40,26(29,30)31)27(32,33)34/h2-9,17,21,40H,10-15H2,1H3,(H2,35,39)/t21-,24+/m0/s1
• InChIKey: UQQGWBXOULNAGK-XUZZJYLKSA-N
• XLogP: 4.81
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide (CID 153313913) is 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide?

The InChIKey is UQQGWBXOULNAGK-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H28F7N3O3/c1-24(18-6-8-20(28)9-7-18)15-37(22(38)17-10-12-36(13-11-17)23(35)39)14-21(24)16-2-4-19(5-3-16)25(40,26(29,30)31)27(32,33)34/h2-9,17,21,40H,10-15H2,1H3,(H2,35,39)/t21-,24+/m0/s1.

What are the key properties of 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide?

4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 153313913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).