(2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C28H29F3N2O4 — CID 135274867

About (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

(2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 135274867) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 135274867
• Molecular Formula: C28H29F3N2O4
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(O)CCOc1ccc(-c2cc(CNc3ccc([C@H]4CC4C(=O)O)nc3)ccc2C(F)(F)F)cc1
• InChI: InChI=1S/C28H29F3N2O4/c1-27(2,36)11-12-37-20-7-4-18(5-8-20)21-13-17(3-9-24(21)28(29,30)31)15-32-19-6-10-25(33-16-19)22-14-23(22)26(34)35/h3-10,13,16,22-23,32,36H,11-12,14-15H2,1-2H3,(H,34,35)/t22-,23?/m0/s1
• InChIKey: JOVZWZPAORLKKT-NQCNTLBGSA-N
• XLogP: 6.11
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 135274867) is (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is CC(C)(O)CCOc1ccc(-c2cc(CNc3ccc([C@H]4CC4C(=O)O)nc3)ccc2C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is JOVZWZPAORLKKT-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-27(2,36)11-12-37-20-7-4-18(5-8-20)21-13-17(3-9-24(21)28(29,30)31)15-32-19-6-10-25(33-16-19)22-14-23(22)26(34)35/h3-10,13,16,22-23,32,36H,11-12,14-15H2,1-2H3,(H,34,35)/t22-,23?/m0/s1.

What are the key properties of (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

(2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 514.54 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[[3-[4-(3-hydroxy-3-methylbutoxy)phenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135274867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).