1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C20H17F3N2O4 — CID 47024223

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-3-1-12(2-4-14)9-24-19(27)13-7-18(26)25(10-13)15-5-6-16-17(8-15)29-11-28-16/h1-6,8,13H,7,9-11H2,(H,24,27)
InChIKeyFMJUEDWAFZFCSU-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.10
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 47024223) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID47024223
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-3-1-12(2-4-14)9-24-19(27)13-7-18(26)25(10-13)15-5-6-16-17(8-15)29-11-28-16/h1-6,8,13H,7,9-11H2,(H,24,27)
InChIKeyFMJUEDWAFZFCSU-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 31884105
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 988652
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 47024223) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is FMJUEDWAFZFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)14-3-1-12(2-4-14)9-24-19(27)13-7-18(26)25(10-13)15-5-6-16-17(8-15)29-11-28-16/h1-6,8,13H,7,9-11H2,(H,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 3.10, 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-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 47024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).