2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid

C29H37ClF3N3O5 — CID 171353914

About 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid (PubChem CID 171353914) has the molecular formula C29H37ClF3N3O5 and a molecular weight of 600.08 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid
• PubChem CID: 171353914
• Molecular Formula: C29H37ClF3N3O5
• Molecular Weight: 600.08 g/mol
• Exact Mass: 599.24
• IUPAC Name: 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
• InChI: InChI=1S/C29H37ClF3N3O5/c1-18-16-35(24-13-27(39-3)34-15-22(24)30)11-9-25(18)41-21-7-5-20(6-8-21)36-17-26(19(2)23(36)14-28(37)38)40-12-4-10-29(31,32)33/h5-8,13,15,18-19,23,25-26H,4,9-12,14,16-17H2,1-3H3,(H,37,38)/t18-,19+,23+,25-,26+/m1/s1
• InChIKey: HHDSNECEJSAVMZ-HQHTXKLGSA-N
• XLogP: 6.06
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid (CID 171353914) is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid is COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCC(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1.

What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid?

The InChIKey is HHDSNECEJSAVMZ-HQHTXKLGSA-N. The full InChI is InChI=1S/C29H37ClF3N3O5/c1-18-16-35(24-13-27(39-3)34-15-22(24)30)11-9-25(18)41-21-7-5-20(6-8-21)36-17-26(19(2)23(36)14-28(37)38)40-12-4-10-29(31,32)33/h5-8,13,15,18-19,23,25-26H,4,9-12,14,16-17H2,1-3H3,(H,37,38)/t18-,19+,23+,25-,26+/m1/s1.

What are the key properties of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid?

2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid has a molecular weight of 600.08 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(4,4,4-trifluorobutoxy)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171353914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).