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

C24H25F3N2O5 — CID 42680356

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O5/c1-32-9-3-8-28-22(30)19-13-29(23(31)16-6-7-20-21(11-16)34-14-33-20)12-18(19)15-4-2-5-17(10-15)24(25,26)27/h2,4-7,10-11,18-19H,3,8-9,12-14H2,1H3,(H,28,30)
InChIKeyMKRZEZYHDBDTKK-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.44
Rot. Bonds7

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

1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42680356) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42680356
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O5/c1-32-9-3-8-28-22(30)19-13-29(23(31)16-6-7-20-21(11-16)34-14-33-20)12-18(19)15-4-2-5-17(10-15)24(25,26)27/h2,4-7,10-11,18-19H,3,8-9,12-14H2,1H3,(H,28,30)
InChIKeyMKRZEZYHDBDTKK-UHFFFAOYSA-N
XLogP3.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680337
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
1-(2-fluorobenzoyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 71956432
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826776
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728
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
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
[(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
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42680356) is 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COCCCNC(=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-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is MKRZEZYHDBDTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-32-9-3-8-28-22(30)19-13-29(23(31)16-6-7-20-21(11-16)34-14-33-20)12-18(19)15-4-2-5-17(10-15)24(25,26)27/h2,4-7,10-11,18-19H,3,8-9,12-14H2,1H3,(H,28,30).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).