(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid

C36H39F8N3O4 — CID 170588183

About (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170588183) has the molecular formula C36H39F8N3O4 and a molecular weight of 729.71 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170588183
• Molecular Formula: C36H39F8N3O4
• Molecular Weight: 729.71 g/mol
• Exact Mass: 729.28
• IUPAC Name: (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
• SMILES: COc1c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc23)cc(CN2CCCCC2)cc1C(F)(F)F
• InChI: InChI=1S/C36H39F8N3O4/c1-51-31-27(17-22(18-28(31)35(39,40)41)20-46-13-3-2-4-14-46)26-10-6-8-24-23(7-5-9-25(24)26)19-29(32(48)49)45-33(50)34(36(42,43)44)11-15-47(16-12-34)21-30(37)38/h5-10,17-18,29-30H,2-4,11-16,19-21H2,1H3,(H,45,50)(H,48,49)/t29-/m0/s1
• InChIKey: BEEHLIABEZEPAI-LJAQVGFWSA-N
• XLogP: 7.54
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid (CID 170588183) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is COc1c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC(F)F)CC4)C(=O)O)cccc23)cc(CN2CCCCC2)cc1C(F)(F)F.

What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

The InChIKey is BEEHLIABEZEPAI-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H39F8N3O4/c1-51-31-27(17-22(18-28(31)35(39,40)41)20-46-13-3-2-4-14-46)26-10-6-8-24-23(7-5-9-25(24)26)19-29(32(48)49)45-33(50)34(36(42,43)44)11-15-47(16-12-34)21-30(37)38/h5-10,17-18,29-30H,2-4,11-16,19-21H2,1H3,(H,45,50)(H,48,49)/t29-/m0/s1.

What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid?

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 729.71 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).