ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate

C27H22ClF3N4O4 — CID 58674379

IUPACethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H22ClF3N4O4/c1-2-38-26(37)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(36)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,2,6,9H2,1H3,(H,33,35)(H,34,36)
InChIKeyUEONCARMTXDUCH-UHFFFAOYSA-N
MW558.94 g/mol
LogP6.68
Rot. Bonds9

About ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate

ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate (PubChem CID 58674379) has the molecular formula C27H22ClF3N4O4 and a molecular weight of 558.94 g/mol. Its IUPAC name is ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
PubChem CID58674379
Molecular FormulaC27H22ClF3N4O4
Molecular Weight558.94 g/mol
Exact Mass558.13
IUPAC Nameethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H22ClF3N4O4/c1-2-38-26(37)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(36)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,2,6,9H2,1H3,(H,33,35)(H,34,36)
InChIKeyUEONCARMTXDUCH-UHFFFAOYSA-N
XLogP6.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate (CID 58674379) is ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1.
What is the InChIKey of ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The InChIKey is UEONCARMTXDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O4/c1-2-38-26(37)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(36)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,2,6,9H2,1H3,(H,33,35)(H,34,36).
What are the key properties of ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate has a molecular weight of 558.94 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 58674379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).