3-[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]-3-oxopropanenitrile

C29H28F7N3O3 — CID 153313942

About 3-[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]-3-oxopropanenitrile

3-[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]-3-oxopropanenitrile (PubChem CID 153313942) has the molecular formula C29H28F7N3O3 and a molecular weight of 599.55 g/mol. Its IUPAC name is 3-[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]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[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]-3-oxopropanenitrile
• PubChem CID: 153313942
• Molecular Formula: C29H28F7N3O3
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.20
• IUPAC Name: 3-[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]-3-oxopropanenitrile
• SMILES: C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CC#N)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C29H28F7N3O3/c1-26(20-6-8-22(30)9-7-20)17-39(25(41)19-11-14-38(15-12-19)24(40)10-13-37)16-23(26)18-2-4-21(5-3-18)27(42,28(31,32)33)29(34,35)36/h2-9,19,23,42H,10-12,14-17H2,1H3/t23-,26+/m0/s1
• InChIKey: JACZDQDBHYAEIU-JYFHCDHNSA-N
• XLogP: 5.17
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-oxopropanenitrile?

The IUPAC name of 3-[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]-3-oxopropanenitrile (CID 153313942) is 3-[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]-3-oxopropanenitrile.

What is the SMILES notation for 3-[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]-3-oxopropanenitrile?

The canonical SMILES for 3-[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]-3-oxopropanenitrile is C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)CC#N)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 3-[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]-3-oxopropanenitrile?

The InChIKey is JACZDQDBHYAEIU-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H28F7N3O3/c1-26(20-6-8-22(30)9-7-20)17-39(25(41)19-11-14-38(15-12-19)24(40)10-13-37)16-23(26)18-2-4-21(5-3-18)27(42,28(31,32)33)29(34,35)36/h2-9,19,23,42H,10-12,14-17H2,1H3/t23-,26+/m0/s1.

What are the key properties of 3-[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]-3-oxopropanenitrile?

3-[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]-3-oxopropanenitrile has a molecular weight of 599.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-3-oxopropanenitrile is sourced from PubChem (CID 153313942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).