3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C22H16Cl2F3N — CID 123355766

IUPAC3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H16Cl2F3N/c1-13-6-7-19(18-5-3-2-4-17(13)18)20-11-21(12-28-20,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-10H,11-12H2,1H3
InChIKeyMSSYRPDASWXFAE-UHFFFAOYSA-N
MW422.28 g/mol
LogP7.15
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole

3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 123355766) has the molecular formula C22H16Cl2F3N and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID123355766
Molecular FormulaC22H16Cl2F3N
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H16Cl2F3N/c1-13-6-7-19(18-5-3-2-4-17(13)18)20-11-21(12-28-20,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-10H,11-12H2,1H3
InChIKeyMSSYRPDASWXFAE-UHFFFAOYSA-N
XLogP7.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 123355766) is 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole is Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is MSSYRPDASWXFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N/c1-13-6-7-19(18-5-3-2-4-17(13)18)20-11-21(12-28-20,22(25,26)27)14-8-15(23)10-16(24)9-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 422.28 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 123355766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).