1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C22H21F3N2O2 — CID 3670694

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H21F3N2O2/c1-13-19(16-5-7-17(8-6-16)22(23,24)25)20(21(26)29)14(2)27(13)12-11-15-3-9-18(28)10-4-15/h3-10,28H,11-12H2,1-2H3,(H2,26,29)
InChIKeyPPSALSDORMWBFY-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.84
Rot. Bonds5

About 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3670694) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3670694
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1CCc1ccc(O)cc1
InChIInChI=1S/C22H21F3N2O2/c1-13-19(16-5-7-17(8-6-16)22(23,24)25)20(21(26)29)14(2)27(13)12-11-15-3-9-18(28)10-4-15/h3-10,28H,11-12H2,1-2H3,(H2,26,29)
InChIKeyPPSALSDORMWBFY-UHFFFAOYSA-N
XLogP4.84
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3670694) is 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1CCc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is PPSALSDORMWBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-13-19(16-5-7-17(8-6-16)22(23,24)25)20(21(26)29)14(2)27(13)12-11-15-3-9-18(28)10-4-15/h3-10,28H,11-12H2,1-2H3,(H2,26,29).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3670694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).