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

C45H35Cl4F6N3O3S — CID 159171990

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H18Cl2F3NO3S.C22H17Cl2F3N2/c1-33(30,31)32-12-14-6-7-20(19-5-3-2-4-18(14)19)21-11-22(13-29-21,23(26,27)28)15-8-16(24)10-17(25)9-15;23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h2-10H,11-13H2,1H3;1-9H,10-12,28H2
InChIKeyKLUPIOXDSNPBBF-UHFFFAOYSA-N
MW953.66 g/mol
LogP12.61
Rot. Bonds8

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

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate (PubChem CID 159171990) has the molecular formula C45H35Cl4F6N3O3S and a molecular weight of 953.66 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate
PubChem CID159171990
Molecular FormulaC45H35Cl4F6N3O3S
Molecular Weight953.66 g/mol
Exact Mass951.11
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H18Cl2F3NO3S.C22H17Cl2F3N2/c1-33(30,31)32-12-14-6-7-20(19-5-3-2-4-18(14)19)21-11-22(13-29-21,23(26,27)28)15-8-16(24)10-17(25)9-15;23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h2-10H,11-13H2,1H3;1-9H,10-12,28H2
InChIKeyKLUPIOXDSNPBBF-UHFFFAOYSA-N
XLogP12.61
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.66
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate with MolForge

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Related Compounds

{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl methanesulfonate
CID 58092094
[2-Bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate
CID 158880564
[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanol;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate
CID 160196484

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate (CID 159171990) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.NCc1ccc(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]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate?
The InChIKey is KLUPIOXDSNPBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO3S.C22H17Cl2F3N2/c1-33(30,31)32-12-14-6-7-20(19-5-3-2-4-18(14)19)21-11-22(13-29-21,23(26,27)28)15-8-16(24)10-17(25)9-15;23-15-7-14(8-16(24)9-15)21(22(25,26)27)10-20(29-12-21)19-6-5-13(11-28)17-3-1-2-4-18(17)19/h2-10H,11-13H2,1H3;1-9H,10-12,28H2.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate has a molecular weight of 953.66 g/mol, XLogP of 12.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]methanamine;[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]methyl methanesulfonate is sourced from PubChem (CID 159171990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).