1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C23H23F3N2O4 — CID 42680337

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-13(2)27-21(29)18-11-28(22(30)15-6-7-19-20(9-15)32-12-31-19)10-17(18)14-4-3-5-16(8-14)23(24,25)26/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,29)
InChIKeySRKIOEPVPFUVFR-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.81
Rot. Bonds4

About 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42680337) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42680337
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-13(2)27-21(29)18-11-28(22(30)15-6-7-19-20(9-15)32-12-31-19)10-17(18)14-4-3-5-16(8-14)23(24,25)26/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,29)
InChIKeySRKIOEPVPFUVFR-UHFFFAOYSA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680356
(3S,4R)-1-(3-methoxybenzoyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149034
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149884
[(3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 93156533
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680347
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149052
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313
(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
CID 93149346

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42680337) is 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SRKIOEPVPFUVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-13(2)27-21(29)18-11-28(22(30)15-6-7-19-20(9-15)32-12-31-19)10-17(18)14-4-3-5-16(8-14)23(24,25)26/h3-9,13,17-18H,10-12H2,1-2H3,(H,27,29).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).