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

C23H22Cl2F3NO2 — CID 54761740

IUPACtert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyRLFNBNCVGJWEEI-QFIPXVFZSA-N
MW472.33 g/mol
LogP6.95
Rot. Bonds3

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

tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate (PubChem CID 54761740) has the molecular formula C23H22Cl2F3NO2 and a molecular weight of 472.33 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate
PubChem CID54761740
Molecular FormulaC23H22Cl2F3NO2
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyRLFNBNCVGJWEEI-QFIPXVFZSA-N
XLogP6.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate (CID 54761740) is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate is Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate?
The InChIKey is RLFNBNCVGJWEEI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15/h5-10H,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate?
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate has a molecular weight of 472.33 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate is sourced from PubChem (CID 54761740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).