1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone

C22H19Cl2F3N2OS — CID 22718417

IUPAC1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C22H19Cl2F3N2OS/c1-12(2)18-19(20(30)22(25,26)27)13(3)29(11-14-4-6-28-7-5-14)21(18)31-17-9-15(23)8-16(24)10-17/h4-10,12H,11H2,1-3H3
InChIKeyFOZIDZYOXNXJDP-UHFFFAOYSA-N
MW487.37 g/mol
LogP7.57
Rot. Bonds6

About 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone

1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 22718417) has the molecular formula C22H19Cl2F3N2OS and a molecular weight of 487.37 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID22718417
Molecular FormulaC22H19Cl2F3N2OS
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C22H19Cl2F3N2OS/c1-12(2)18-19(20(30)22(25,26)27)13(3)29(11-14-4-6-28-7-5-14)21(18)31-17-9-15(23)8-16(24)10-17/h4-10,12H,11H2,1-3H3
InChIKeyFOZIDZYOXNXJDP-UHFFFAOYSA-N
XLogP7.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 22718417) is 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone is Cc1c(C(=O)C(F)(F)F)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is FOZIDZYOXNXJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2OS/c1-12(2)18-19(20(30)22(25,26)27)13(3)29(11-14-4-6-28-7-5-14)21(18)31-17-9-15(23)8-16(24)10-17/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 487.37 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 22718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).