N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

C31H30F3N5O2 — CID 25121361

About N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 25121361) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 25121361
• Molecular Formula: C31H30F3N5O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
• SMILES: N#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3C(F)(F)F)CN2Cc2ccccc2)CC1
• InChI: InChI=1S/C31H30F3N5O2/c32-31(33,34)26-12-6-5-11-25(26)29(40)36-24-18-28(39(21-24)20-22-8-2-1-3-9-22)30(41)38-16-14-37(15-17-38)27-13-7-4-10-23(27)19-35/h1-13,24,28H,14-18,20-21H2,(H,36,40)/t24-,28-/m0/s1
• InChIKey: OKVGQYVYQBHIGT-CUBQBAPOSA-N
• XLogP: 4.30
• TPSA: 79.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide (CID 25121361) is N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is N#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3C(F)(F)F)CN2Cc2ccccc2)CC1.

What is the InChIKey of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is OKVGQYVYQBHIGT-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c32-31(33,34)26-12-6-5-11-25(26)29(40)36-24-18-28(39(21-24)20-22-8-2-1-3-9-22)30(41)38-16-14-37(15-17-38)27-13-7-4-10-23(27)19-35/h1-13,24,28H,14-18,20-21H2,(H,36,40)/t24-,28-/m0/s1.

What are the key properties of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide?

N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 561.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 25121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).