N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C22H21ClF2N4O4 — CID 118135831

IUPACN-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClF2N4O4/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14/h2-9,30H,10-13H2,1H3,(H,27,32)
InChIKeyNSNPIFRMZWQUBE-UHFFFAOYSA-N
MW478.88 g/mol
LogP2.07
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135831) has the molecular formula C22H21ClF2N4O4 and a molecular weight of 478.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135831
Molecular FormulaC22H21ClF2N4O4
Molecular Weight478.88 g/mol
Exact Mass478.12
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClF2N4O4/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14/h2-9,30H,10-13H2,1H3,(H,27,32)
InChIKeyNSNPIFRMZWQUBE-UHFFFAOYSA-N
XLogP2.07
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 52.07
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-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135831) is N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NSNPIFRMZWQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O4/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14/h2-9,30H,10-13H2,1H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 478.88 g/mol, XLogP of 2.07, 8 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-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).