(2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde

C134H167F5N12O16 — CID 161015196

About (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde

(2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 161015196) has the molecular formula C134H167F5N12O16 and a molecular weight of 2296.87 g/mol. Its IUPAC name is (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

• Compound Name: (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde
• PubChem CID: 161015196
• Molecular Formula: C134H167F5N12O16
• Molecular Weight: 2296.87 g/mol
• Exact Mass: 2295.25
• IUPAC Name: (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde
• SMILES: C#Cc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.C#Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(C)(C)Oc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.COc1cc(C(C)(F)F)ccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](OCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H40N2O4.C28H36F2N2O4.2C26H31N3O3.C25H29F3N2O2/c1-29(2,3)35-24-15-12-22(13-16-24)27(28(32)33)31-18-17-25(20-31)34-19-7-6-9-23-14-11-21-8-4-5-10-26(21)30-23;1-28(29,30)20-11-13-23(25(17-20)35-2)26(27(33)34)32-15-14-22(18-32)36-16-6-5-8-21-12-10-19-7-3-4-9-24(19)31-21;2*1-2-19-8-10-20(11-9-19)24(26(30)31)29-16-14-23(18-29)32-17-4-3-7-22-13-12-21-6-5-15-27-25(21)28-22;26-25(27,28)20-10-7-19(8-11-20)24(17-31)30-14-13-22(16-30)32-15-3-5-21-12-9-18-4-1-2-6-23(18)29-21/h11-16,25,27H,4-10,17-20H2,1-3H3,(H,32,33);10-13,17,22,26H,3-9,14-16,18H2,1-2H3,(H,33,34);2*1,8-13,23-24H,3-7,14-18H2,(H,27,28)(H,30,31);7-12,17,22,24H,1-6,13-16H2/t25-,27?;22-,26-;23-,24+;23-,24-;22-,24+/m11111/s1
• InChIKey: TXPZRIJQOQGWJO-UULHOQRISA-N
• XLogP: 22.96
• TPSA: 335.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.87
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde?

The IUPAC name of (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde (CID 161015196) is (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde.

What is the SMILES notation for (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde?

The canonical SMILES for (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde is C#Cc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.C#Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(C)(C)Oc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.COc1cc(C(C)(F)F)ccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](OCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde?

The InChIKey is TXPZRIJQOQGWJO-UULHOQRISA-N. The full InChI is InChI=1S/C29H40N2O4.C28H36F2N2O4.2C26H31N3O3.C25H29F3N2O2/c1-29(2,3)35-24-15-12-22(13-16-24)27(28(32)33)31-18-17-25(20-31)34-19-7-6-9-23-14-11-21-8-4-5-10-26(21)30-23;1-28(29,30)20-11-13-23(25(17-20)35-2)26(27(33)34)32-15-14-22(18-32)36-16-6-5-8-21-12-10-19-7-3-4-9-24(19)31-21;2*1-2-19-8-10-20(11-9-19)24(26(30)31)29-16-14-23(18-29)32-17-4-3-7-22-13-12-21-6-5-15-27-25(21)28-22;26-25(27,28)20-10-7-19(8-11-20)24(17-31)30-14-13-22(16-30)32-15-3-5-21-12-9-18-4-1-2-6-23(18)29-21/h11-16,25,27H,4-10,17-20H2,1-3H3,(H,32,33);10-13,17,22,26H,3-9,14-16,18H2,1-2H3,(H,33,34);2*1,8-13,23-24H,3-7,14-18H2,(H,27,28)(H,30,31);7-12,17,22,24H,1-6,13-16H2/t25-,27?;22-,26-;23-,24+;23-,24-;22-,24+/m11111/s1.

What are the key properties of (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde?

(2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 2296.87 g/mol, XLogP of 22.96, 47 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 161015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).