3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid

C27H33F2N3O3 — CID 10028348

IUPAC3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H33F2N3O3/c28-22-14-21(15-23(29)17-22)20(16-26(34)35)13-18-8-11-32(12-9-18)25(33)5-1-4-24-7-6-19-3-2-10-30-27(19)31-24/h6-7,14-15,17-18,20H,1-5,8-13,16H2,(H,30,31)(H,34,35)
InChIKeyHVQBQAYHZJXMBU-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.93
Rot. Bonds9

About 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid

3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10028348) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
PubChem CID10028348
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H33F2N3O3/c28-22-14-21(15-23(29)17-22)20(16-26(34)35)13-18-8-11-32(12-9-18)25(33)5-1-4-24-7-6-19-3-2-10-30-27(19)31-24/h6-7,14-15,17-18,20H,1-5,8-13,16H2,(H,30,31)(H,34,35)
InChIKeyHVQBQAYHZJXMBU-UHFFFAOYSA-N
XLogP4.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
methyl 3-(2,3-dihydro-1-benzofuran-6-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoate
CID 142868490
(3R)-5-oxo-3-phenyl-5-[[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]pyrrolidin-3-yl]amino]pentanoic acid
CID 174336819
methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 42606704
3-(6-methoxy-3-pyridinyl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10253985
3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
CID 59988687
3-quinolin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10481110
3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 87453923
(3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049647
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
CID 142418869
methyl 3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoate
CID 42605776

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid (CID 10028348) is 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid is O=C(O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is HVQBQAYHZJXMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c28-22-14-21(15-23(29)17-22)20(16-26(34)35)13-18-8-11-32(12-9-18)25(33)5-1-4-24-7-6-19-3-2-10-30-27(19)31-24/h6-7,14-15,17-18,20H,1-5,8-13,16H2,(H,30,31)(H,34,35).
What are the key properties of 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid?
3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 485.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10028348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).