2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C24H28F3N3O3 — CID 135312592

IUPAC2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(OCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C24H28F3N3O3/c25-24(26,27)18-8-5-16(6-9-18)21(23(31)32)30-13-11-20(15-30)33-14-2-4-19-10-7-17-3-1-12-28-22(17)29-19/h5-10,20-21H,1-4,11-15H2,(H,28,29)(H,31,32)
InChIKeyNEVKOJAZSAXLIC-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.31
Rot. Bonds8

About 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 135312592) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID135312592
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(OCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C24H28F3N3O3/c25-24(26,27)18-8-5-16(6-9-18)21(23(31)32)30-13-11-20(15-30)33-14-2-4-19-10-7-17-3-1-12-28-22(17)29-19/h5-10,20-21H,1-4,11-15H2,(H,28,29)(H,31,32)
InChIKeyNEVKOJAZSAXLIC-UHFFFAOYSA-N
XLogP4.31
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
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 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 135312592) is 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(OCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is NEVKOJAZSAXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c25-24(26,27)18-8-5-16(6-9-18)21(23(31)32)30-13-11-20(15-30)33-14-2-4-19-10-7-17-3-1-12-28-22(17)29-19/h5-10,20-21H,1-4,11-15H2,(H,28,29)(H,31,32).
What are the key properties of 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 463.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 135312592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).