[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate

C24H18Cl2F3NO2 — CID 58092093

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H18Cl2F3NO2/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16/h2-10H,11-13H2,1H3
InChIKeyBUXPLKQWSLQTAA-UHFFFAOYSA-N
MW480.31 g/mol
LogP6.90
Rot. Bonds4

About [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate (PubChem CID 58092093) has the molecular formula C24H18Cl2F3NO2 and a molecular weight of 480.31 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
PubChem CID58092093
Molecular FormulaC24H18Cl2F3NO2
Molecular Weight480.31 g/mol
Exact Mass479.07
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C24H18Cl2F3NO2/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16/h2-10H,11-13H2,1H3
InChIKeyBUXPLKQWSLQTAA-UHFFFAOYSA-N
XLogP6.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl methanesulfonate
CID 58092094
{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methanol
CID 58092107
[2-Cyano-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 66819778
2-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-1-naphthalenyl]-5(4H)-oxazolone
CID 68513750
Tert-butyl 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate
CID 71077708
{4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl acetate
CID 86649522
[2-Chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87167177
[4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
CID 87167196
[2-Chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl acetate
CID 87167237
[4-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate
CID 87167383
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)phenyl]methyl acetate
CID 87167997

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate (CID 58092093) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
The InChIKey is BUXPLKQWSLQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO2/c1-14(31)32-12-15-6-7-21(20-5-3-2-4-19(15)20)22-11-23(13-30-22,24(27,28)29)16-8-17(25)10-18(26)9-16/h2-10H,11-13H2,1H3.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate has a molecular weight of 480.31 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 58092093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).