ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate

C23H22F3N3O5 — CID 24798645

IUPACethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCCOC(=O)Nc1cn(C)c(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1OC
InChIInChI=1S/C23H22F3N3O5/c1-4-33-22(31)28-18-13-29(2)19(20(18)32-3)21(30)27-15-8-10-16(11-9-15)34-17-7-5-6-14(12-17)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQESBRJPYWBXKMZ-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.67
Rot. Bonds7

About ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate

ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 24798645) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate
PubChem CID24798645
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Nameethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCCOC(=O)Nc1cn(C)c(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1OC
InChIInChI=1S/C23H22F3N3O5/c1-4-33-22(31)28-18-13-29(2)19(20(18)32-3)21(30)27-15-8-10-16(11-9-15)34-17-7-5-6-14(12-17)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQESBRJPYWBXKMZ-UHFFFAOYSA-N
XLogP5.67
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The IUPAC name of ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate (CID 24798645) is ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The canonical SMILES for ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate is CCOC(=O)Nc1cn(C)c(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c1OC.
What is the InChIKey of ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The InChIKey is QESBRJPYWBXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-4-33-22(31)28-18-13-29(2)19(20(18)32-3)21(30)27-15-8-10-16(11-9-15)34-17-7-5-6-14(12-17)23(24,25)26/h5-13H,4H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 477.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 24798645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).