(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide

C58H53Cl2F3N12O5S — CID 162144827

About (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide

(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 162144827) has the molecular formula C58H53Cl2F3N12O5S and a molecular weight of 1158.11 g/mol. Its IUPAC name is (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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: (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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: 162144827
• Molecular Formula: C58H53Cl2F3N12O5S
• Molecular Weight: 1158.11 g/mol
• Exact Mass: 1156.33
• IUPAC Name: (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.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.C25H25ClN6O/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;26-21-14-30-25(31-23(21)20-13-28-22-6-2-1-5-19(20)22)29-12-16-4-3-11-32(15-16)24(33)17-7-9-18(27)10-8-17/h1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41);1-2,5-10,13-14,16,28H,3-4,11-12,15,27H2,(H,29,30,31)
• InChIKey: ZKKJWNAHEZFCDC-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 226.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.11
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide (CID 162144827) is (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide is Nc1ccc(C(=O)N2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.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 (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 ZKKJWNAHEZFCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N6O4S.C25H25ClN6O/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;26-21-14-30-25(31-23(21)20-13-28-22-6-2-1-5-19(20)22)29-12-16-4-3-11-32(15-16)24(33)17-7-9-18(27)10-8-17/h1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41);1-2,5-10,13-14,16,28H,3-4,11-12,15,27H2,(H,29,30,31).

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

(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 1158.11 g/mol, XLogP of 11.28, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;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 162144827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).