(2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid

C33H34F7N3O3 — CID 122512792

About (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid

(2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid (PubChem CID 122512792) has the molecular formula C33H34F7N3O3 and a molecular weight of 653.64 g/mol. Its IUPAC name is (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
• PubChem CID: 122512792
• Molecular Formula: C33H34F7N3O3
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.25
• IUPAC Name: (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCC([C@H](C)C(=O)O)CC2)ncc1NCC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H34F7N3O3/c1-18-11-24(34)5-6-25(18)26-15-29(43-9-7-20(8-10-43)19(2)30(45)46)42-16-27(26)41-17-28(44)31(3,4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h5-6,11-16,19-20,41H,7-10,17H2,1-4H3,(H,45,46)/t19-/m0/s1
• InChIKey: BZLQJUMFTSGKLR-IBGZPJMESA-N
• XLogP: 8.13
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid?

The IUPAC name of (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid (CID 122512792) is (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid?

The canonical SMILES for (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid is Cc1cc(F)ccc1-c1cc(N2CCC([C@H](C)C(=O)O)CC2)ncc1NCC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid?

The InChIKey is BZLQJUMFTSGKLR-IBGZPJMESA-N. The full InChI is InChI=1S/C33H34F7N3O3/c1-18-11-24(34)5-6-25(18)26-15-29(43-9-7-20(8-10-43)19(2)30(45)46)42-16-27(26)41-17-28(44)31(3,4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h5-6,11-16,19-20,41H,7-10,17H2,1-4H3,(H,45,46)/t19-/m0/s1.

What are the key properties of (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid?

(2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid has a molecular weight of 653.64 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 122512792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).