N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide

C35H38F3N5O — CID 53465102

About N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide

N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 53465102) has the molecular formula C35H38F3N5O and a molecular weight of 601.72 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
• PubChem CID: 53465102
• Molecular Formula: C35H38F3N5O
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.30
• IUPAC Name: N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
• SMILES: C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cccnc12)c1ccccc1
• InChI: InChI=1S/C35H38F3N5O/c1-24(25-10-4-2-5-11-25)40-34(44)31-29(23-42-20-15-28(16-21-42)43-18-6-3-7-19-43)32(41-30-14-9-17-39-33(30)31)26-12-8-13-27(22-26)35(36,37)38/h2,4-5,8-14,17,22,24,28H,3,6-7,15-16,18-21,23H2,1H3,(H,40,44)/t24-/m0/s1
• InChIKey: XHSBFVAOKZGQNJ-DEOSSOPVSA-N
• XLogP: 7.26
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?

The IUPAC name of N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide (CID 53465102) is N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cccnc12)c1ccccc1.

What is the InChIKey of N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?

The InChIKey is XHSBFVAOKZGQNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H38F3N5O/c1-24(25-10-4-2-5-11-25)40-34(44)31-29(23-42-20-15-28(16-21-42)43-18-6-3-7-19-43)32(41-30-14-9-17-39-33(30)31)26-12-8-13-27(22-26)35(36,37)38/h2,4-5,8-14,17,22,24,28H,3,6-7,15-16,18-21,23H2,1H3,(H,40,44)/t24-/m0/s1.

What are the key properties of N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?

N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 601.72 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 53465102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).