4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide

C20H14Cl2F6N2O — CID 44512302

IUPAC4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C20H14Cl2F6N2O/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(29-9-18)11-1-3-12(4-2-11)17(31)30-10-19(23,24)25/h1-7,9,16H,8,10H2,(H,30,31)
InChIKeyUSFWMQHPUAQYOK-UHFFFAOYSA-N
MW483.24 g/mol
LogP6.30
Rot. Bonds4

About 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 44512302) has the molecular formula C20H14Cl2F6N2O and a molecular weight of 483.24 g/mol. Its IUPAC name is 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID44512302
Molecular FormulaC20H14Cl2F6N2O
Molecular Weight483.24 g/mol
Exact Mass482.04
IUPAC Name4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C20H14Cl2F6N2O/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(29-9-18)11-1-3-12(4-2-11)17(31)30-10-19(23,24)25/h1-7,9,16H,8,10H2,(H,30,31)
InChIKeyUSFWMQHPUAQYOK-UHFFFAOYSA-N
XLogP6.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.24
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 44512302) is 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1.
What is the InChIKey of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is USFWMQHPUAQYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2O/c21-14-5-13(6-15(22)7-14)18(20(26,27)28)8-16(29-9-18)11-1-3-12(4-2-11)17(31)30-10-19(23,24)25/h1-7,9,16H,8,10H2,(H,30,31).
What are the key properties of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 483.24 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 44512302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).