(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate

C20H25F3N6O3 — CID 118499986

IUPAC(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
SMILESCC(C)(C)C(C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H25F3N6O3/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/h4-5,9,12-13,15,24H,6-8,10H2,1-3H3,(H,26,27,28,29)/t12?,13-,15?/m0/s1
InChIKeyBWAJVFKBIAAAOO-OWYJLGKBSA-N
MW454.45 g/mol
LogP2.29
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate

(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate (PubChem CID 118499986) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
PubChem CID118499986
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
SMILESCC(C)(C)C(C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H25F3N6O3/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/h4-5,9,12-13,15,24H,6-8,10H2,1-3H3,(H,26,27,28,29)/t12?,13-,15?/m0/s1
InChIKeyBWAJVFKBIAAAOO-OWYJLGKBSA-N
XLogP2.29
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.29
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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Related Compounds

(3R,4R,5S)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 127053992
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]pyridin-2-yl]ethenyl]-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 71736210
(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(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
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499969
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
5-[6-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 123491883

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate (CID 118499986) is (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate is CC(C)(C)C(C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(C2CCNC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate?
The InChIKey is BWAJVFKBIAAAOO-OWYJLGKBSA-N. The full InChI is InChI=1S/C20H25F3N6O3/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/h4-5,9,12-13,15,24H,6-8,10H2,1-3H3,(H,26,27,28,29)/t12?,13-,15?/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate?
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate has a molecular weight of 454.45 g/mol, XLogP of 2.29, 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) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate is sourced from PubChem (CID 118499986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).