7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C23H26ClF3N4O2 — CID 21073587

IUPAC7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1
InChIInChI=1S/C23H26ClF3N4O2/c24-21-17(23(25,26)27)4-3-5-18(21)31-13-11-30(12-14-31)10-1-2-15-33-20-9-7-16-6-8-19(32)28-22(16)29-20/h3-5,7,9H,1-2,6,8,10-15H2,(H,28,29,32)
InChIKeyJMXCICODDRWOSZ-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.62
Rot. Bonds7

About 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 21073587) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID21073587
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC Name7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1
InChIInChI=1S/C23H26ClF3N4O2/c24-21-17(23(25,26)27)4-3-5-18(21)31-13-11-30(12-14-31)10-1-2-15-33-20-9-7-16-6-8-19(32)28-22(16)29-20/h3-5,7,9H,1-2,6,8,10-15H2,(H,28,29,32)
InChIKeyJMXCICODDRWOSZ-UHFFFAOYSA-N
XLogP4.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 21073587) is 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1.
What is the InChIKey of 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is JMXCICODDRWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c24-21-17(23(25,26)27)4-3-5-18(21)31-13-11-30(12-14-31)10-1-2-15-33-20-9-7-16-6-8-19(32)28-22(16)29-20/h3-5,7,9H,1-2,6,8,10-15H2,(H,28,29,32).
What are the key properties of 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 482.93 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).