(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate

C20H23F3N6O3 — CID 118499939

IUPAC(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H23F3N6O3/c1-19(2,3)15(17(30)32-18(31)20(21,22)23)13(16-26-28-29-27-16)8-11-4-5-14(25-9-11)12-6-7-24-10-12/h4-6,9,13,15,24H,7-8,10H2,1-3H3,(H,26,27,28,29)/t13-,15-/m0/s1
InChIKeyFOANVUZOZDISAS-ZFWWWQNUSA-N
MW452.44 g/mol
LogP2.20
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate

(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate (PubChem CID 118499939) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
PubChem CID118499939
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H23F3N6O3/c1-19(2,3)15(17(30)32-18(31)20(21,22)23)13(16-26-28-29-27-16)8-11-4-5-14(25-9-11)12-6-7-24-10-12/h4-6,9,13,15,24H,7-8,10H2,1-3H3,(H,26,27,28,29)/t13-,15-/m0/s1
InChIKeyFOANVUZOZDISAS-ZFWWWQNUSA-N
XLogP2.20
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate (CID 118499939) is (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate is CC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The InChIKey is FOANVUZOZDISAS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-19(2,3)15(17(30)32-18(31)20(21,22)23)13(16-26-28-29-27-16)8-11-4-5-14(25-9-11)12-6-7-24-10-12/h4-6,9,13,15,24H,7-8,10H2,1-3H3,(H,26,27,28,29)/t13-,15-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate has a molecular weight of 452.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 118499939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).