N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C24H22ClF3N4O3 — CID 118135849

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc3cccnc32)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-23(2)12-31(13-23)19(33)11-32-20-15(4-3-7-29-20)9-16(22(32)35)21(34)30-10-14-5-6-18(25)17(8-14)24(26,27)28/h3-9H,10-13H2,1-2H3,(H,30,34)
InChIKeyIMMHURWGZAQZIQ-UHFFFAOYSA-N
MW506.91 g/mol
LogP3.87
Rot. Bonds5

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135849) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135849
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc3cccnc32)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-23(2)12-31(13-23)19(33)11-32-20-15(4-3-7-29-20)9-16(22(32)35)21(34)30-10-14-5-6-18(25)17(8-14)24(26,27)28/h3-9H,10-13H2,1-2H3,(H,30,34)
InChIKeyIMMHURWGZAQZIQ-UHFFFAOYSA-N
XLogP3.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135849) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc3cccnc32)C1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is IMMHURWGZAQZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-23(2)12-31(13-23)19(33)11-32-20-15(4-3-7-29-20)9-16(22(32)35)21(34)30-10-14-5-6-18(25)17(8-14)24(26,27)28/h3-9H,10-13H2,1-2H3,(H,30,34).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 506.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).