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

C22H19F3N2O3 — CID 3752079

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19F3N2O3/c1-12-19(15-4-6-16(7-5-15)22(23,24)25)20(21(26)28)13(2)27(12)10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H2,26,28)
InChIKeyOILOLDHZCYUYHM-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.67
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3752079) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3752079
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19F3N2O3/c1-12-19(15-4-6-16(7-5-15)22(23,24)25)20(21(26)28)13(2)27(12)10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H2,26,28)
InChIKeyOILOLDHZCYUYHM-UHFFFAOYSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3752079) is 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2ccc(C(F)(F)F)cc2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is OILOLDHZCYUYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-12-19(15-4-6-16(7-5-15)22(23,24)25)20(21(26)28)13(2)27(12)10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H2,26,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3752079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).