ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C34H28F3N3O3 — CID 66577798

IUPACethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5ccccc5C(F)(F)F)n4)cc3)cc2)CC1
InChIInChI=1S/C34H28F3N3O3/c1-3-42-32(41)33(19-20-33)25-17-15-23(16-18-25)22-11-13-24(14-12-22)31-30(21(2)40-43-31)39-29-10-6-9-28(38-29)26-7-4-5-8-27(26)34(35,36)37/h4-18H,3,19-20H2,1-2H3,(H,38,39)
InChIKeyAYUQKFYTHJLOFH-UHFFFAOYSA-N
MW583.61 g/mol
LogP8.74
Rot. Bonds8

About ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577798) has the molecular formula C34H28F3N3O3 and a molecular weight of 583.61 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66577798
Molecular FormulaC34H28F3N3O3
Molecular Weight583.61 g/mol
Exact Mass583.21
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5ccccc5C(F)(F)F)n4)cc3)cc2)CC1
InChIInChI=1S/C34H28F3N3O3/c1-3-42-32(41)33(19-20-33)25-17-15-23(16-18-25)22-11-13-24(14-12-22)31-30(21(2)40-43-31)39-29-10-6-9-28(38-29)26-7-4-5-8-27(26)34(35,36)37/h4-18H,3,19-20H2,1-2H3,(H,38,39)
InChIKeyAYUQKFYTHJLOFH-UHFFFAOYSA-N
XLogP8.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577798) is ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5ccccc5C(F)(F)F)n4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is AYUQKFYTHJLOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O3/c1-3-42-32(41)33(19-20-33)25-17-15-23(16-18-25)22-11-13-24(14-12-22)31-30(21(2)40-43-31)39-29-10-6-9-28(38-29)26-7-4-5-8-27(26)34(35,36)37/h4-18H,3,19-20H2,1-2H3,(H,38,39).
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).