(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

C26H32F2N4O3 — CID 146209178

IUPAC(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H32F2N4O3/c27-26(28)15-18(8-10-21-11-9-19-7-4-13-29-23(19)30-21)16-32(17-26)14-12-22(25(34)35)31-24(33)20-5-2-1-3-6-20/h1-3,5-6,9,11,18,22H,4,7-8,10,12-17H2,(H,29,30)(H,31,33)(H,34,35)/t18?,22-/m0/s1
InChIKeyXUZJDPGVDNHPNV-YSYXNDDBSA-N
MW486.56 g/mol
LogP3.60
Rot. Bonds9

About (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 146209178) has the molecular formula C26H32F2N4O3 and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID146209178
Molecular FormulaC26H32F2N4O3
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C26H32F2N4O3/c27-26(28)15-18(8-10-21-11-9-19-7-4-13-29-23(19)30-21)16-32(17-26)14-12-22(25(34)35)31-24(33)20-5-2-1-3-6-20/h1-3,5-6,9,11,18,22H,4,7-8,10,12-17H2,(H,29,30)(H,31,33)(H,34,35)/t18?,22-/m0/s1
InChIKeyXUZJDPGVDNHPNV-YSYXNDDBSA-N
XLogP3.60
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 146209178) is (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is XUZJDPGVDNHPNV-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H32F2N4O3/c27-26(28)15-18(8-10-21-11-9-19-7-4-13-29-23(19)30-21)16-32(17-26)14-12-22(25(34)35)31-24(33)20-5-2-1-3-6-20/h1-3,5-6,9,11,18,22H,4,7-8,10,12-17H2,(H,29,30)(H,31,33)(H,34,35)/t18?,22-/m0/s1.
What are the key properties of (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 486.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146209178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).