2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol

C44H38Cl2F6N8O9 — CID 157422227

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol (PubChem CID 157422227) has the molecular formula C44H38Cl2F6N8O9 and a molecular weight of 1007.73 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol
• PubChem CID: 157422227
• Molecular Formula: C44H38Cl2F6N8O9
• Molecular Weight: 1007.73 g/mol
• Exact Mass: 1006.20
• IUPAC Name: 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(O)(C(F)(F)F)C2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.OC1(C(F)(F)F)CNC1
• InChI: InChI=1S/C22H18ClF3N4O4.C18H14ClN3O4.C4H6F3NO/c23-15-5-3-13(4-6-15)9-28-19(32)16-8-14-2-1-7-27-18(14)30(20(16)33)10-17(31)29-11-21(34,12-29)22(24,25)26;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;5-4(6,7)3(9)1-8-2-3/h1-8,34H,9-12H2,(H,28,32);1-8H,9-10H2,(H,21,25)(H,23,24);8-9H,1-2H2
• InChIKey: BPNUWWXUTQIXFM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 238.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.73
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol?

The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol (CID 157422227) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol is O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(O)(C(F)(F)F)C2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.OC1(C(F)(F)F)CNC1.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol?

The InChIKey is BPNUWWXUTQIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4.C18H14ClN3O4.C4H6F3NO/c23-15-5-3-13(4-6-15)9-28-19(32)16-8-14-2-1-7-27-18(14)30(20(16)33)10-17(31)29-11-21(34,12-29)22(24,25)26;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;5-4(6,7)3(9)1-8-2-3/h1-8,34H,9-12H2,(H,28,32);1-8H,9-10H2,(H,21,25)(H,23,24);8-9H,1-2H2.

What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol?

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 1007.73 g/mol, XLogP of 4.06, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 157422227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).