[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate

C23H19FN4O3 — CID 7805841

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)ccc21
InChIInChI=1S/C23H19FN4O3/c1-2-28-20-13-8-16(14-19(20)26-27-28)23(30)31-21(15-6-4-3-5-7-15)22(29)25-18-11-9-17(24)10-12-18/h3-14,21H,2H2,1H3,(H,25,29)/t21-/m1/s1
InChIKeyYRFWZCCHFHRSEO-OAQYLSRUSA-N
MW418.43 g/mol
LogP4.13
Rot. Bonds6

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805841) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805841
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)ccc21
InChIInChI=1S/C23H19FN4O3/c1-2-28-20-13-8-16(14-19(20)26-27-28)23(30)31-21(15-6-4-3-5-7-15)22(29)25-18-11-9-17(24)10-12-18/h3-14,21H,2H2,1H3,(H,25,29)/t21-/m1/s1
InChIKeyYRFWZCCHFHRSEO-OAQYLSRUSA-N
XLogP4.13
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083223
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7805841) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)O[C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)ccc21.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is YRFWZCCHFHRSEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-2-28-20-13-8-16(14-19(20)26-27-28)23(30)31-21(15-6-4-3-5-7-15)22(29)25-18-11-9-17(24)10-12-18/h3-14,21H,2H2,1H3,(H,25,29)/t21-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).