ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C28H37F3N4O2 — CID 142418905

IUPACethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC.O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C26H31F3N4O2.C2H6/c27-26(28,29)20-9-6-18(7-10-20)23(25(34)35)33-15-22(16-33)32-13-17(14-32)3-1-5-21-11-8-19-4-2-12-30-24(19)31-21;1-2/h6-11,17,22-23H,1-5,12-16H2,(H,30,31)(H,34,35);1-2H3
InChIKeyOCLQXTHYVLZIAF-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.25
Rot. Bonds8

About ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 142418905) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID142418905
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Nameethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC.O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C26H31F3N4O2.C2H6/c27-26(28,29)20-9-6-18(7-10-20)23(25(34)35)33-15-22(16-33)32-13-17(14-32)3-1-5-21-11-8-19-4-2-12-30-24(19)31-21;1-2/h6-11,17,22-23H,1-5,12-16H2,(H,30,31)(H,34,35);1-2H3
InChIKeyOCLQXTHYVLZIAF-UHFFFAOYSA-N
XLogP5.25
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 142418905) is ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC.O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1.
What is the InChIKey of ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OCLQXTHYVLZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2.C2H6/c27-26(28,29)20-9-6-18(7-10-20)23(25(34)35)33-15-22(16-33)32-13-17(14-32)3-1-5-21-11-8-19-4-2-12-30-24(19)31-21;1-2/h6-11,17,22-23H,1-5,12-16H2,(H,30,31)(H,34,35);1-2H3.
What are the key properties of ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 518.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 142418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).