1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide

C29H34F3N5O4 — CID 175681779

About 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide

1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 175681779) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 175681779
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)C4CCN(C(C)=O)CC4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1
• InChI: InChI=1S/C29H34F3N5O4/c1-17(40-4)25-23(16-33-22-10-11-24(41-5)35-26(22)25)34-21-8-6-19(7-9-21)27(29(30,31)32)36(3)28(39)20-12-14-37(15-13-20)18(2)38/h6-11,16-17,20,27,34H,12-15H2,1-5H3/t17-,27-/m0/s1
• InChIKey: JWLDESCLDUAHSI-SOKVYYICSA-N
• XLogP: 5.41
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 175681779) is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)C4CCN(C(C)=O)CC4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1.

What is the InChIKey of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?

The InChIKey is JWLDESCLDUAHSI-SOKVYYICSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-17(40-4)25-23(16-33-22-10-11-24(41-5)35-26(22)25)34-21-8-6-19(7-9-21)27(29(30,31)32)36(3)28(39)20-12-14-37(15-13-20)18(2)38/h6-11,16-17,20,27,34H,12-15H2,1-5H3/t17-,27-/m0/s1.

What are the key properties of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?

1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 573.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 175681779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).