2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C26H30F4N2O3 — CID 75202609

About 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 75202609) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 75202609
• Molecular Formula: C26H30F4N2O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• SMILES: COc1ccc(F)c(N2CCC(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1
• InChI: InChI=1S/C26H30F4N2O3/c1-35-22-6-7-23(27)24(15-22)31-10-8-18(9-11-31)12-17-2-4-20(5-3-17)32-16-19(26(28,29)30)13-21(32)14-25(33)34/h2-7,15,18-19,21H,8-14,16H2,1H3,(H,33,34)/t19-,21-/m1/s1
• InChIKey: STIQTZQCXKZGNH-TZIWHRDSSA-N
• XLogP: 5.53
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 75202609) is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1.

What is the InChIKey of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The InChIKey is STIQTZQCXKZGNH-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-35-22-6-7-23(27)24(15-22)31-10-8-18(9-11-31)12-17-2-4-20(5-3-17)32-16-19(26(28,29)30)13-21(32)14-25(33)34/h2-7,15,18-19,21H,8-14,16H2,1H3,(H,33,34)/t19-,21-/m1/s1.

What are the key properties of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 494.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 75202609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).