N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide

C33H28ClF3N6O4S — CID 122533612

About N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 122533612) has the molecular formula C33H28ClF3N6O4S and a molecular weight of 697.14 g/mol. Its IUPAC name is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 122533612
• Molecular Formula: C33H28ClF3N6O4S
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.15
• IUPAC Name: N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(c1ccc(NC(=O)C(F)(F)F)cc1)N1CCCC(CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C33H28ClF3N6O4S/c34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37/h1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41)
• InChIKey: KSMHDALLIMFQLO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide (CID 122533612) is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide is O=C(c1ccc(NC(=O)C(F)(F)F)cc1)N1CCCC(CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is KSMHDALLIMFQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N6O4S/c34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37/h1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41).

What are the key properties of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide?

N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 697.14 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122533612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).