4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile

C17H11ClF3N3O — CID 165030219

IUPAC4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile
SMILESCC1C=CC=C(n2c(=O)c(C#N)c(Cl)c3ncc(C(F)(F)F)cc32)C1
InChIInChI=1S/C17H11ClF3N3O/c1-9-3-2-4-11(5-9)24-13-6-10(17(19,20)21)8-23-15(13)14(18)12(7-22)16(24)25/h2-4,6,8-9H,5H2,1H3
InChIKeyMNMFDXYDZXSHKC-UHFFFAOYSA-N
MW365.74 g/mol
LogP4.38
Rot. Bonds1

About 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile

4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile (PubChem CID 165030219) has the molecular formula C17H11ClF3N3O and a molecular weight of 365.74 g/mol. Its IUPAC name is 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile
PubChem CID165030219
Molecular FormulaC17H11ClF3N3O
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile
SMILESCC1C=CC=C(n2c(=O)c(C#N)c(Cl)c3ncc(C(F)(F)F)cc32)C1
InChIInChI=1S/C17H11ClF3N3O/c1-9-3-2-4-11(5-9)24-13-6-10(17(19,20)21)8-23-15(13)14(18)12(7-22)16(24)25/h2-4,6,8-9H,5H2,1H3
InChIKeyMNMFDXYDZXSHKC-UHFFFAOYSA-N
XLogP4.38
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile (CID 165030219) is 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile is CC1C=CC=C(n2c(=O)c(C#N)c(Cl)c3ncc(C(F)(F)F)cc32)C1.
What is the InChIKey of 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile?
The InChIKey is MNMFDXYDZXSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O/c1-9-3-2-4-11(5-9)24-13-6-10(17(19,20)21)8-23-15(13)14(18)12(7-22)16(24)25/h2-4,6,8-9H,5H2,1H3.
What are the key properties of 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile?
4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile has a molecular weight of 365.74 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-methylcyclohexa-1,3-dien-1-yl)-2-oxo-7-(trifluoromethyl)-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 165030219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).