3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H34Cl2F2N2O3 — CID 176979089

About 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 176979089) has the molecular formula C29H34Cl2F2N2O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 176979089
• Molecular Formula: C29H34Cl2F2N2O3
• Molecular Weight: 567.50 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: C[C@@H](Oc1cc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ccc1C(F)F)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H34Cl2F2N2O3/c1-17(23-7-5-20(30)10-25(23)31)38-26-11-21(6-8-24(26)27(32)33)35-15-19(16-35)18-4-3-9-34(14-18)22-12-29(2,13-22)28(36)37/h5-8,10-11,17-19,22,27H,3-4,9,12-16H2,1-2H3,(H,36,37)/t17-,18+,22?,29?/m1/s1
• InChIKey: IZCGLCFJTGSSND-KKOBTSCYSA-N
• XLogP: 7.47
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 176979089) is 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is C[C@@H](Oc1cc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ccc1C(F)F)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is IZCGLCFJTGSSND-KKOBTSCYSA-N. The full InChI is InChI=1S/C29H34Cl2F2N2O3/c1-17(23-7-5-20(30)10-25(23)31)38-26-11-21(6-8-24(26)27(32)33)35-15-19(16-35)18-4-3-9-34(14-18)22-12-29(2,13-22)28(36)37/h5-8,10-11,17-19,22,27H,3-4,9,12-16H2,1-2H3,(H,36,37)/t17-,18+,22?,29?/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 567.50 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[3-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-4-(difluoromethyl)phenyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 176979089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).