ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H29F3N6O3 — CID 144957688

About ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 144957688) has the molecular formula C20H29F3N6O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• PubChem CID: 144957688
• Molecular Formula: C20H29F3N6O3
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.23
• IUPAC Name: ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• SMILES: CC.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(O)(C(F)(F)F)C2)nc1)c1nn[nH]n1
• InChI: InChI=1S/C18H23F3N6O3.C2H6/c1-10(2)5-13(16(28)29)12(15-23-25-26-24-15)6-11-3-4-14(22-7-11)27-8-17(30,9-27)18(19,20)21;1-2/h3-4,7,10,12-13,30H,5-6,8-9H2,1-2H3,(H,28,29)(H,23,24,25,26);1-2H3/t12-,13-;/m0./s1
• InChIKey: WSLQUIDJQKBFAX-QNTKWALQSA-N
• XLogP: 2.81
• TPSA: 128.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The IUPAC name of ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 144957688) is ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

What is the SMILES notation for ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The canonical SMILES for ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(O)(C(F)(F)F)C2)nc1)c1nn[nH]n1.

What is the InChIKey of ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The InChIKey is WSLQUIDJQKBFAX-QNTKWALQSA-N. The full InChI is InChI=1S/C18H23F3N6O3.C2H6/c1-10(2)5-13(16(28)29)12(15-23-25-26-24-15)6-11-3-4-14(22-7-11)27-8-17(30,9-27)18(19,20)21;1-2/h3-4,7,10,12-13,30H,5-6,8-9H2,1-2H3,(H,28,29)(H,23,24,25,26);1-2H3/t12-,13-;/m0./s1.

What are the key properties of ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 458.49 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 144957688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).