tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate

C23H20Cl2F3NO3 — CID 89496778

IUPACtert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(31)32-21(2,3)4)18-19(30)22(11-29-18,23(26,27)28)14-8-15(24)10-16(25)9-14/h5-10H,11H2,1-4H3/t22-/m0/s1
InChIKeyBCQSCWYTUNKRIW-QFIPXVFZSA-N
MW486.32 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate

tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate (PubChem CID 89496778) has the molecular formula C23H20Cl2F3NO3 and a molecular weight of 486.32 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate
PubChem CID89496778
Molecular FormulaC23H20Cl2F3NO3
Molecular Weight486.32 g/mol
Exact Mass485.08
IUPAC Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(31)32-21(2,3)4)18-19(30)22(11-29-18,23(26,27)28)14-8-15(24)10-16(25)9-14/h5-10H,11H2,1-4H3/t22-/m0/s1
InChIKeyBCQSCWYTUNKRIW-QFIPXVFZSA-N
XLogP6.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate (CID 89496778) is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate is Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2=O)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate?
The InChIKey is BCQSCWYTUNKRIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO3/c1-12-7-13(5-6-17(12)20(31)32-21(2,3)4)18-19(30)22(11-29-18,23(26,27)28)14-8-15(24)10-16(25)9-14/h5-10H,11H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate?
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate has a molecular weight of 486.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate is sourced from PubChem (CID 89496778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).