(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid

C20H28F3N3O7 — CID 158623549

IUPAC(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
SMILESC#C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.C2HF3O2/c1-2-14(10-17(23)24)20-18(25)13-4-3-9-21(11-13)16(22)12-26-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h1,13-15,19H,3-12H2,(H,20,25)(H,23,24);(H,6,7)/t13-,14+;/m1./s1
InChIKeyHYHLAUSVAPHCPL-DFQHDRSWSA-N
MW479.45 g/mol
LogP0.22
Rot. Bonds7

About (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid

(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158623549) has the molecular formula C20H28F3N3O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
PubChem CID158623549
Molecular FormulaC20H28F3N3O7
Molecular Weight479.45 g/mol
Exact Mass479.19
IUPAC Name(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
SMILESC#C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O5.C2HF3O2/c1-2-14(10-17(23)24)20-18(25)13-4-3-9-21(11-13)16(22)12-26-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h1,13-15,19H,3-12H2,(H,20,25)(H,23,24);(H,6,7)/t13-,14+;/m1./s1
InChIKeyHYHLAUSVAPHCPL-DFQHDRSWSA-N
XLogP0.22
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid (CID 158623549) is (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid is C#C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)COC2CCNCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HYHLAUSVAPHCPL-DFQHDRSWSA-N. The full InChI is InChI=1S/C18H27N3O5.C2HF3O2/c1-2-14(10-17(23)24)20-18(25)13-4-3-9-21(11-13)16(22)12-26-15-5-7-19-8-6-15;3-2(4,5)1(6)7/h1,13-15,19H,3-12H2,(H,20,25)(H,23,24);(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.45 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158623549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).