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

C21H15ClF3NO4 — CID 2380117

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H15ClF3NO4/c1-11(19(28)26-17-10-14(21(23,24)25)6-7-16(17)22)30-20(29)15-8-12-4-2-3-5-13(12)9-18(15)27/h2-11,27H,1H3,(H,26,28)/t11-/m0/s1
InChIKeyLOMRFSIUDGEZDN-NSHDSACASA-N
MW437.80 g/mol
LogP5.40
Rot. Bonds4

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

[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2380117) has the molecular formula C21H15ClF3NO4 and a molecular weight of 437.80 g/mol. Its IUPAC name is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID2380117
Molecular FormulaC21H15ClF3NO4
Molecular Weight437.80 g/mol
Exact Mass437.06
IUPAC Name[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H15ClF3NO4/c1-11(19(28)26-17-10-14(21(23,24)25)6-7-16(17)22)30-20(29)15-8-12-4-2-3-5-13(12)9-18(15)27/h2-11,27H,1H3,(H,26,28)/t11-/m0/s1
InChIKeyLOMRFSIUDGEZDN-NSHDSACASA-N
XLogP5.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.80
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate (CID 2380117) is [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate is C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is LOMRFSIUDGEZDN-NSHDSACASA-N. The full InChI is InChI=1S/C21H15ClF3NO4/c1-11(19(28)26-17-10-14(21(23,24)25)6-7-16(17)22)30-20(29)15-8-12-4-2-3-5-13(12)9-18(15)27/h2-11,27H,1H3,(H,26,28)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate?
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 437.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2380117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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