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

C26H27Cl2F3N2O — CID 58200110

IUPACN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C26H27Cl2F3N2O/c1-24(2,3)13-23(34)33-21-7-5-15-8-16(4-6-20(15)21)22-12-25(14-32-22,26(29,30)31)17-9-18(27)11-19(28)10-17/h4,6,8-11,21H,5,7,12-14H2,1-3H3,(H,33,34)
InChIKeyNEEPYIOZNXKZFJ-UHFFFAOYSA-N
MW511.42 g/mol
LogP7.23
Rot. Bonds4

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

N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide (PubChem CID 58200110) has the molecular formula C26H27Cl2F3N2O and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
PubChem CID58200110
Molecular FormulaC26H27Cl2F3N2O
Molecular Weight511.42 g/mol
Exact Mass510.15
IUPAC NameN-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C26H27Cl2F3N2O/c1-24(2,3)13-23(34)33-21-7-5-15-8-16(4-6-20(15)21)22-12-25(14-32-22,26(29,30)31)17-9-18(27)11-19(28)10-17/h4,6,8-11,21H,5,7,12-14H2,1-3H3,(H,33,34)
InChIKeyNEEPYIOZNXKZFJ-UHFFFAOYSA-N
XLogP7.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide (CID 58200110) is N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide?
The InChIKey is NEEPYIOZNXKZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O/c1-24(2,3)13-23(34)33-21-7-5-15-8-16(4-6-20(15)21)22-12-25(14-32-22,26(29,30)31)17-9-18(27)11-19(28)10-17/h4,6,8-11,21H,5,7,12-14H2,1-3H3,(H,33,34).
What are the key properties of N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide?
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide has a molecular weight of 511.42 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 58200110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).