2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

C19H26F2N4O3 — CID 135312487

IUPAC2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)C(F)(F)C1
InChIInChI=1S/C19H26F2N4O3/c20-19(21)12-25(11-16(26)27)10-7-15(19)18(28)23-9-2-4-14-6-5-13-3-1-8-22-17(13)24-14/h5-6,15H,1-4,7-12H2,(H,22,24)(H,23,28)(H,26,27)
InChIKeyIBYKZSPMTGRBII-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.53
Rot. Bonds7

About 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 135312487) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
PubChem CID135312487
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)C(F)(F)C1
InChIInChI=1S/C19H26F2N4O3/c20-19(21)12-25(11-16(26)27)10-7-15(19)18(28)23-9-2-4-14-6-5-13-3-1-8-22-17(13)24-14/h5-6,15H,1-4,7-12H2,(H,22,24)(H,23,28)(H,26,27)
InChIKeyIBYKZSPMTGRBII-UHFFFAOYSA-N
XLogP1.53
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
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-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 135312487) is 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)C(F)(F)C1.
What is the InChIKey of 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is IBYKZSPMTGRBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c20-19(21)12-25(11-16(26)27)10-7-15(19)18(28)23-9-2-4-14-6-5-13-3-1-8-22-17(13)24-14/h5-6,15H,1-4,7-12H2,(H,22,24)(H,23,28)(H,26,27).
What are the key properties of 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?
2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).