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

C26H22F7N3O7 — CID 138480135

IUPAC(3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F7N3O7/c27-14-9-15(28)21(30)22(20(14)29)43-11-18(37)17(10-19(38)39)35-23(40)12-5-7-36(8-6-12)25(42)24(41)34-16-4-2-1-3-13(16)26(31,32)33/h1-4,9,12,17H,5-8,10-11H2,(H,34,41)(H,35,40)(H,38,39)/t17-/m0/s1
InChIKeyBYSTVVLGWKUJBI-KRWDZBQOSA-N
MW621.46 g/mol
LogP3.05
Rot. Bonds9

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

(3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480135) has the molecular formula C26H22F7N3O7 and a molecular weight of 621.46 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480135
Molecular FormulaC26H22F7N3O7
Molecular Weight621.46 g/mol
Exact Mass621.13
IUPAC Name(3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F7N3O7/c27-14-9-15(28)21(30)22(20(14)29)43-11-18(37)17(10-19(38)39)35-23(40)12-5-7-36(8-6-12)25(42)24(41)34-16-4-2-1-3-13(16)26(31,32)33/h1-4,9,12,17H,5-8,10-11H2,(H,34,41)(H,35,40)(H,38,39)/t17-/m0/s1
InChIKeyBYSTVVLGWKUJBI-KRWDZBQOSA-N
XLogP3.05
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480135) is (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is BYSTVVLGWKUJBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F7N3O7/c27-14-9-15(28)21(30)22(20(14)29)43-11-18(37)17(10-19(38)39)35-23(40)12-5-7-36(8-6-12)25(42)24(41)34-16-4-2-1-3-13(16)26(31,32)33/h1-4,9,12,17H,5-8,10-11H2,(H,34,41)(H,35,40)(H,38,39)/t17-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 621.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[1-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).