N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C33H41F3N6O4 — CID 68570723

About N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 68570723) has the molecular formula C33H41F3N6O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68570723
• Molecular Formula: C33H41F3N6O4
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.31
• IUPAC Name: N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(N3CCCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)CC1
• InChI: InChI=1S/C33H41F3N6O4/c1-23(43)39-16-18-41(19-17-39)32(46)24-7-9-29(10-8-24)40-13-3-6-28(12-15-40)42-14-11-27(22-42)38-30(44)21-37-31(45)25-4-2-5-26(20-25)33(34,35)36/h2,4-5,7-10,20,27-28H,3,6,11-19,21-22H2,1H3,(H,37,45)(H,38,44)/t27-,28?/m1/s1
• InChIKey: LRIFFWOJNBHXRS-QXPUDEPPSA-N
• XLogP: 2.99
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 68570723) is N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(=O)N1CCN(C(=O)c2ccc(N3CCCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)CC1.

What is the InChIKey of N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LRIFFWOJNBHXRS-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H41F3N6O4/c1-23(43)39-16-18-41(19-17-39)32(46)24-7-9-29(10-8-24)40-13-3-6-28(12-15-40)42-14-11-27(22-42)38-30(44)21-37-31(45)25-4-2-5-26(20-25)33(34,35)36/h2,4-5,7-10,20,27-28H,3,6,11-19,21-22H2,1H3,(H,37,45)(H,38,44)/t27-,28?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 642.72 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68570723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).