1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide

C28H30F3N5O2 — CID 163260586

About 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide

1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide (PubChem CID 163260586) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 163260586
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
• SMILES: CC(=O)N1CCCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4cccnc4c3C3CC3)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C28H30F3N5O2/c1-17(37)36-14-4-5-20(16-36)27(38)35(2)26(28(29,30)31)19-9-11-21(12-10-19)34-23-15-33-22-6-3-13-32-25(22)24(23)18-7-8-18/h3,6,9-13,15,18,20,26,34H,4-5,7-8,14,16H2,1-2H3/t20?,26-/m0/s1
• InChIKey: DRPNNTQZRMUAAI-GHZUAHJPSA-N
• XLogP: 5.57
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide (CID 163260586) is 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide is CC(=O)N1CCCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4cccnc4c3C3CC3)cc2)C(F)(F)F)C1.

What is the InChIKey of 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is DRPNNTQZRMUAAI-GHZUAHJPSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-17(37)36-14-4-5-20(16-36)27(38)35(2)26(28(29,30)31)19-9-11-21(12-10-19)34-23-15-33-22-6-3-13-32-25(22)24(23)18-7-8-18/h3,6,9-13,15,18,20,26,34H,4-5,7-8,14,16H2,1-2H3/t20?,26-/m0/s1.

What are the key properties of 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide?

1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 163260586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).