2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

C33H35F2N5O3 — CID 134499871

About 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134499871) has the molecular formula C33H35F2N5O3 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
• PubChem CID: 134499871
• Molecular Formula: C33H35F2N5O3
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CC(=O)N(c3ccc(F)c(F)c3)[C@H](CO)C2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C33H35F2N5O3/c1-20-14-21(2)32(37-24-10-12-38(13-11-24)29-7-5-4-6-23(29)16-36)22(3)31(20)33(43)39-17-26(19-41)40(30(42)18-39)25-8-9-27(34)28(35)15-25/h4-9,14-15,24,26,37,41H,10-13,17-19H2,1-3H3/t26-/m0/s1
• InChIKey: YHWVPPINYGCMBR-SANMLTNESA-N
• XLogP: 4.69
• TPSA: 99.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile (CID 134499871) is 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CC(=O)N(c3ccc(F)c(F)c3)[C@H](CO)C2)c(C)c1NC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?

The InChIKey is YHWVPPINYGCMBR-SANMLTNESA-N. The full InChI is InChI=1S/C33H35F2N5O3/c1-20-14-21(2)32(37-24-10-12-38(13-11-24)29-7-5-4-6-23(29)16-36)22(3)31(20)33(43)39-17-26(19-41)40(30(42)18-39)25-8-9-27(34)28(35)15-25/h4-9,14-15,24,26,37,41H,10-13,17-19H2,1-3H3/t26-/m0/s1.

What are the key properties of 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile?

2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 587.67 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3S)-4-(3,4-difluorophenyl)-3-(hydroxymethyl)-5-oxopiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134499871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).