3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C28H33Cl2F2N3O3 — CID 176979123

About 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 176979123) has the molecular formula C28H33Cl2F2N3O3 and a molecular weight of 568.49 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 176979123
• Molecular Formula: C28H33Cl2F2N3O3
• Molecular Weight: 568.49 g/mol
• Exact Mass: 567.19
• IUPAC Name: 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]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)ncc1C(F)F)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H33Cl2F2N3O3/c1-16(21-6-5-19(29)8-23(21)30)38-24-9-25(33-12-22(24)26(31)32)35-14-18(15-35)17-4-3-7-34(13-17)20-10-28(2,11-20)27(36)37/h5-6,8-9,12,16-18,20,26H,3-4,7,10-11,13-15H2,1-2H3,(H,36,37)/t16-,17+,20?,28?/m1/s1
• InChIKey: JWRSBRXBKUJZRO-VTCFDJBTSA-N
• XLogP: 6.87
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 176979123) is 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]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)ncc1C(F)F)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is JWRSBRXBKUJZRO-VTCFDJBTSA-N. The full InChI is InChI=1S/C28H33Cl2F2N3O3/c1-16(21-6-5-19(29)8-23(21)30)38-24-9-25(33-12-22(24)26(31)32)35-14-18(15-35)17-4-3-7-34(13-17)20-10-28(2,11-20)27(36)37/h5-6,8-9,12,16-18,20,26H,3-4,7,10-11,13-15H2,1-2H3,(H,36,37)/t16-,17+,20?,28?/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 568.49 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[4-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-5-(difluoromethyl)-2-pyridinyl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 176979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).