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

C25H31FN4O3 — CID 135312266

IUPAC2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H31FN4O3/c26-25(12-16-30(17-13-25)21(23(31)32)18-6-2-1-3-7-18)24(33)28-15-5-9-20-11-10-19-8-4-14-27-22(19)29-20/h1-3,6-7,10-11,21H,4-5,8-9,12-17H2,(H,27,29)(H,28,33)(H,31,32)
InChIKeyRSEFHRHUGWDNIR-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.12
Rot. Bonds8

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

2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 135312266) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid
PubChem CID135312266
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C25H31FN4O3/c26-25(12-16-30(17-13-25)21(23(31)32)18-6-2-1-3-7-18)24(33)28-15-5-9-20-11-10-19-8-4-14-27-22(19)29-20/h1-3,6-7,10-11,21H,4-5,8-9,12-17H2,(H,27,29)(H,28,33)(H,31,32)
InChIKeyRSEFHRHUGWDNIR-UHFFFAOYSA-N
XLogP3.12
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.12
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-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid (CID 135312266) is 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is RSEFHRHUGWDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c26-25(12-16-30(17-13-25)21(23(31)32)18-6-2-1-3-7-18)24(33)28-15-5-9-20-11-10-19-8-4-14-27-22(19)29-20/h1-3,6-7,10-11,21H,4-5,8-9,12-17H2,(H,27,29)(H,28,33)(H,31,32).
What are the key properties of 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid?
2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 454.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 135312266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).