1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C42H47ClF2N2O6 — CID 129046503

About 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129046503) has the molecular formula C42H47ClF2N2O6 and a molecular weight of 749.30 g/mol. Its IUPAC name is 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129046503
• Molecular Formula: C42H47ClF2N2O6
• Molecular Weight: 749.30 g/mol
• Exact Mass: 748.31
• IUPAC Name: 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C42H47ClF2N2O6/c1-27-30(8-5-9-35(27)36-10-6-12-39(28(36)2)51-17-7-14-46-16-13-34(48)24-46)26-53-41-22-40(52-25-29-18-32(44)21-33(45)19-29)31(20-37(41)43)23-47-15-4-3-11-38(47)42(49)50/h5-6,8-10,12,18-22,34,38,48H,3-4,7,11,13-17,23-26H2,1-2H3,(H,49,50)/t34-,38?/m1/s1
• InChIKey: OZEVFSUEYYDYEO-ZCJFERALSA-N
• XLogP: 8.33
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.30
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129046503) is 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is OZEVFSUEYYDYEO-ZCJFERALSA-N. The full InChI is InChI=1S/C42H47ClF2N2O6/c1-27-30(8-5-9-35(27)36-10-6-12-39(28(36)2)51-17-7-14-46-16-13-34(48)24-46)26-53-41-22-40(52-25-29-18-32(44)21-33(45)19-29)31(20-37(41)43)23-47-15-4-3-11-38(47)42(49)50/h5-6,8-10,12,18-22,34,38,48H,3-4,7,11,13-17,23-26H2,1-2H3,(H,49,50)/t34-,38?/m1/s1.

What are the key properties of 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 749.30 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).