(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C28H24F4N2O6 — CID 138617058

IUPAC(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H24F4N2O6/c29-19-12-20(30)25(32)26(24(19)31)40-14-22(35)21(13-23(36)37)33-27(38)16-8-10-34(11-9-16)28(39)18-7-3-5-15-4-1-2-6-17(15)18/h1-7,12,16,21H,8-11,13-14H2,(H,33,38)(H,36,37)/t21-/m0/s1
InChIKeyYKITXQHXZFSKMG-NRFANRHFSA-N
MW560.50 g/mol
LogP3.86
Rot. Bonds9

About (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138617058) has the molecular formula C28H24F4N2O6 and a molecular weight of 560.50 g/mol. Its IUPAC name is (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138617058
Molecular FormulaC28H24F4N2O6
Molecular Weight560.50 g/mol
Exact Mass560.16
IUPAC Name(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H24F4N2O6/c29-19-12-20(30)25(32)26(24(19)31)40-14-22(35)21(13-23(36)37)33-27(38)16-8-10-34(11-9-16)28(39)18-7-3-5-15-4-1-2-6-17(15)18/h1-7,12,16,21H,8-11,13-14H2,(H,33,38)(H,36,37)/t21-/m0/s1
InChIKeyYKITXQHXZFSKMG-NRFANRHFSA-N
XLogP3.86
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138617058) is (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is YKITXQHXZFSKMG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24F4N2O6/c29-19-12-20(30)25(32)26(24(19)31)40-14-22(35)21(13-23(36)37)33-27(38)16-8-10-34(11-9-16)28(39)18-7-3-5-15-4-1-2-6-17(15)18/h1-7,12,16,21H,8-11,13-14H2,(H,33,38)(H,36,37)/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 560.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138617058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).