[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C21H17ClF3NO5 — CID 41000806

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12
InChIInChI=1S/C21H17ClF3NO5/c1-11(19(27)26-16-9-12(21(23,24)25)7-8-15(16)22)30-20(28)18-14(10-29-2)13-5-3-4-6-17(13)31-18/h3-9,11H,10H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyNCXVQXUVHFXKOJ-NSHDSACASA-N
MW455.82 g/mol
LogP5.44
Rot. Bonds6

About [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 41000806) has the molecular formula C21H17ClF3NO5 and a molecular weight of 455.82 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID41000806
Molecular FormulaC21H17ClF3NO5
Molecular Weight455.82 g/mol
Exact Mass455.07
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12
InChIInChI=1S/C21H17ClF3NO5/c1-11(19(27)26-16-9-12(21(23,24)25)7-8-15(16)22)30-20(28)18-14(10-29-2)13-5-3-4-6-17(13)31-18/h3-9,11H,10H2,1-2H3,(H,26,27)/t11-/m0/s1
InChIKeyNCXVQXUVHFXKOJ-NSHDSACASA-N
XLogP5.44
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955060
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 41000806) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is NCXVQXUVHFXKOJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClF3NO5/c1-11(19(27)26-16-9-12(21(23,24)25)7-8-15(16)22)30-20(28)18-14(10-29-2)13-5-3-4-6-17(13)31-18/h3-9,11H,10H2,1-2H3,(H,26,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 455.82 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 41000806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).