tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C25H25Cl2F3N2O2 — CID 58200102

IUPACtert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C25H25Cl2F3N2O2/c1-23(2,3)34-22(33)32-20-7-5-14-8-15(4-6-19(14)20)21-12-24(13-31-21,25(28,29)30)16-9-17(26)11-18(27)10-16/h4,6,8-11,20H,5,7,12-13H2,1-3H3,(H,32,33)
InChIKeyGDKSUECKZQAONW-UHFFFAOYSA-N
MW513.39 g/mol
LogP7.20
Rot. Bonds3

About tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58200102) has the molecular formula C25H25Cl2F3N2O2 and a molecular weight of 513.39 g/mol. Its IUPAC name is tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID58200102
Molecular FormulaC25H25Cl2F3N2O2
Molecular Weight513.39 g/mol
Exact Mass512.12
IUPAC Nametert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C25H25Cl2F3N2O2/c1-23(2,3)34-22(33)32-20-7-5-14-8-15(4-6-19(14)20)21-12-24(13-31-21,25(28,29)30)16-9-17(26)11-18(27)10-16/h4,6,8-11,20H,5,7,12-13H2,1-3H3,(H,32,33)
InChIKeyGDKSUECKZQAONW-UHFFFAOYSA-N
XLogP7.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58200102) is tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is GDKSUECKZQAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N2O2/c1-23(2,3)34-22(33)32-20-7-5-14-8-15(4-6-19(14)20)21-12-24(13-31-21,25(28,29)30)16-9-17(26)11-18(27)10-16/h4,6,8-11,20H,5,7,12-13H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 513.39 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58200102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).