N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C22H18ClF3N4O4 — CID 118135835

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(O)(C(F)(F)F)C2)c1=O
InChIInChI=1S/C22H18ClF3N4O4/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/h1-8,34H,9-12H2,(H,28,32)
InChIKeyZFYBKBLUBLYJMH-UHFFFAOYSA-N
MW494.86 g/mol
LogP2.12
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135835) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135835
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(O)(C(F)(F)F)C2)c1=O
InChIInChI=1S/C22H18ClF3N4O4/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/h1-8,34H,9-12H2,(H,28,32)
InChIKeyZFYBKBLUBLYJMH-UHFFFAOYSA-N
XLogP2.12
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135835) is N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC(O)(C(F)(F)F)C2)c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is ZFYBKBLUBLYJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/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/h1-8,34H,9-12H2,(H,28,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 494.86 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).