[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C21H17Cl2F3N2O2 — CID 68651902

IUPAC[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C21H17Cl2F3N2O2/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-18(27-10-20)12-1-3-16-11(5-12)2-4-17(16)28-19(29)30/h1,3,5-8,17,28H,2,4,9-10H2,(H,29,30)
InChIKeyVZJFVPWMANDUBJ-UHFFFAOYSA-N
MW457.28 g/mol
LogP5.94
Rot. Bonds3

About [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 68651902) has the molecular formula C21H17Cl2F3N2O2 and a molecular weight of 457.28 g/mol. Its IUPAC name is [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID68651902
Molecular FormulaC21H17Cl2F3N2O2
Molecular Weight457.28 g/mol
Exact Mass456.06
IUPAC Name[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESO=C(O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C21H17Cl2F3N2O2/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-18(27-10-20)12-1-3-16-11(5-12)2-4-17(16)28-19(29)30/h1,3,5-8,17,28H,2,4,9-10H2,(H,29,30)
InChIKeyVZJFVPWMANDUBJ-UHFFFAOYSA-N
XLogP5.94
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 68651902) is [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is O=C(O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is VZJFVPWMANDUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O2/c22-14-6-13(7-15(23)8-14)20(21(24,25)26)9-18(27-10-20)12-1-3-16-11(5-12)2-4-17(16)28-19(29)30/h1,3,5-8,17,28H,2,4,9-10H2,(H,29,30).
What are the key properties of [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 457.28 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 68651902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).