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

C26H31F2N3O3 — CID 10344696

IUPAC3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C26H31F2N3O3/c27-21-13-20(14-22(28)16-21)19(15-25(33)34)12-17-7-10-31(11-8-17)24(32)6-5-23-4-3-18-2-1-9-29-26(18)30-23/h3-4,13-14,16-17,19H,1-2,5-12,15H2,(H,29,30)(H,33,34)
InChIKeyTYDINFOGXKMCCR-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.54
Rot. Bonds8

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

3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10344696) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
PubChem CID10344696
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C26H31F2N3O3/c27-21-13-20(14-22(28)16-21)19(15-25(33)34)12-17-7-10-31(11-8-17)24(32)6-5-23-4-3-18-2-1-9-29-26(18)30-23/h3-4,13-14,16-17,19H,1-2,5-12,15H2,(H,29,30)(H,33,34)
InChIKeyTYDINFOGXKMCCR-UHFFFAOYSA-N
XLogP4.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methylpyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 9846634
(S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetylamino)-3-(3-fluoro-phenyl)-propionic acid
CID 9984136
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
3-(3-Fluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10049569
3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
2-[7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594251
(3S)-3-(3-morpholin-4-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978102
(3S)-3-[3-(oxolan-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 130454093
3-(2-Fluoro-biphenyl-4-yl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10007574
2-Quinolin-3-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl-pentanoylamino)-propionic acid
CID 22678222
(3R)-3-quinolin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 44395933
(3S)-3-(3-cyclopropylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145984499

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 10344696) is 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is TYDINFOGXKMCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3/c27-21-13-20(14-22(28)16-21)19(15-25(33)34)12-17-7-10-31(11-8-17)24(32)6-5-23-4-3-18-2-1-9-29-26(18)30-23/h3-4,13-14,16-17,19H,1-2,5-12,15H2,(H,29,30)(H,33,34).
What are the key properties of 3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
3-(3,5-difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 471.55 g/mol, XLogP of 4.54, 8 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-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10344696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).