3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C26H29Cl3F3N5O2 — CID 139362930

About 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139362930) has the molecular formula C26H29Cl3F3N5O2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139362930
• Molecular Formula: C26H29Cl3F3N5O2
• Molecular Weight: 606.90 g/mol
• Exact Mass: 605.13
• IUPAC Name: 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC(N2CCCC(C3CN(c4nc(NCc5ccc(Cl)cc5Cl)c(Cl)c(C(F)(F)F)n4)C3)C2)C1
• InChI: InChI=1S/C26H29Cl3F3N5O2/c1-25(23(38)39)8-18(9-25)36-6-2-3-15(11-36)16-12-37(13-16)24-34-21(26(30,31)32)20(29)22(35-24)33-10-14-4-5-17(27)7-19(14)28/h4-5,7,15-16,18H,2-3,6,8-13H2,1H3,(H,38,39)(H,33,34,35)
• InChIKey: RNEJJCCLDVOOJM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.90
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139362930) is 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(N2CCCC(C3CN(c4nc(NCc5ccc(Cl)cc5Cl)c(Cl)c(C(F)(F)F)n4)C3)C2)C1.

What is the InChIKey of 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is RNEJJCCLDVOOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl3F3N5O2/c1-25(23(38)39)8-18(9-25)36-6-2-3-15(11-36)16-12-37(13-16)24-34-21(26(30,31)32)20(29)22(35-24)33-10-14-4-5-17(27)7-19(14)28/h4-5,7,15-16,18H,2-3,6,8-13H2,1H3,(H,38,39)(H,33,34,35).

What are the key properties of 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 606.90 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139362930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).