(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C21H19F3N4O5 — CID 87511612

IUPAC(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19F3N4O5/c1-11(13-5-3-2-4-6-13)27-20(32)28-16(18(30)33-19(31)21(22,23)24)14(17(28)29)9-12-7-8-26-15(25)10-12/h2-8,10-11,14,16H,9H2,1H3,(H2,25,26)(H,27,32)/t11-,14?,16?/m1/s1
InChIKeySHCJVXQKZCENAX-OLQXHTCTSA-N
MW464.40 g/mol
LogP2.14
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 87511612) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID87511612
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC Name(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19F3N4O5/c1-11(13-5-3-2-4-6-13)27-20(32)28-16(18(30)33-19(31)21(22,23)24)14(17(28)29)9-12-7-8-26-15(25)10-12/h2-8,10-11,14,16H,9H2,1H3,(H2,25,26)(H,27,32)/t11-,14?,16?/m1/s1
InChIKeySHCJVXQKZCENAX-OLQXHTCTSA-N
XLogP2.14
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-1-(2-naphthalen-1-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylate
CID 87714876
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-4-(2H-tetrazol-5-yl)azetidine-1-carboxamide
CID 118300319

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 87511612) is (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)C1C(=O)OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is SHCJVXQKZCENAX-OLQXHTCTSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c1-11(13-5-3-2-4-6-13)27-20(32)28-16(18(30)33-19(31)21(22,23)24)14(17(28)29)9-12-7-8-26-15(25)10-12/h2-8,10-11,14,16H,9H2,1H3,(H2,25,26)(H,27,32)/t11-,14?,16?/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 87511612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).