(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

C27H25FN2O5 — CID 93148733

IUPAC(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25FN2O5/c1-33-19-9-7-18(8-10-19)21-14-30(27(32)20-4-2-3-5-23(20)28)15-22(21)26(31)29-13-17-6-11-24-25(12-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m1/s1
InChIKeyARAAZEFDKUMHEK-YADHBBJMSA-N
MW476.50 g/mol
LogP3.74
Rot. Bonds6

About (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93148733) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93148733
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H25FN2O5/c1-33-19-9-7-18(8-10-19)21-14-30(27(32)20-4-2-3-5-23(20)28)15-22(21)26(31)29-13-17-6-11-24-25(12-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m1/s1
InChIKeyARAAZEFDKUMHEK-YADHBBJMSA-N
XLogP3.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
N-(cyclopropylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680256
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
1-(2-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680876
1-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680244
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93154206
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680347
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149052
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (CID 93148733) is (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ARAAZEFDKUMHEK-YADHBBJMSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-33-19-9-7-18(8-10-19)21-14-30(27(32)20-4-2-3-5-23(20)28)15-22(21)26(31)29-13-17-6-11-24-25(12-17)35-16-34-24/h2-12,21-22H,13-16H2,1H3,(H,29,31)/t21-,22+/m1/s1.
What are the key properties of (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93148733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).