(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C19H14ClF3N2O4 — CID 31888932

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H14ClF3N2O4/c20-14-3-1-11(6-13(14)19(21,22)23)24-18(27)10-5-17(26)25(8-10)12-2-4-15-16(7-12)29-9-28-15/h1-4,6-7,10H,5,8-9H2,(H,24,27)/t10-/m1/s1
InChIKeyCSHJZMJNXJLBPM-SNVBAGLBSA-N
MW426.78 g/mol
LogP4.08
Rot. Bonds3

About (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 31888932) has the molecular formula C19H14ClF3N2O4 and a molecular weight of 426.78 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID31888932
Molecular FormulaC19H14ClF3N2O4
Molecular Weight426.78 g/mol
Exact Mass426.06
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H14ClF3N2O4/c20-14-3-1-11(6-13(14)19(21,22)23)24-18(27)10-5-17(26)25(8-10)12-2-4-15-16(7-12)29-9-28-15/h1-4,6-7,10H,5,8-9H2,(H,24,27)/t10-/m1/s1
InChIKeyCSHJZMJNXJLBPM-SNVBAGLBSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
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-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55674632
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124529025
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
(3R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529126
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 31888932) is (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CSHJZMJNXJLBPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4/c20-14-3-1-11(6-13(14)19(21,22)23)24-18(27)10-5-17(26)25(8-10)12-2-4-15-16(7-12)29-9-28-15/h1-4,6-7,10H,5,8-9H2,(H,24,27)/t10-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.78 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 31888932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).