1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide

C27H25FN2O4 — CID 42680494

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C2CN(C(=O)c3ccc4c(c3)OCO4)CC2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O4/c1-17-2-6-19(7-3-17)22-14-30(27(32)20-8-11-24-25(12-20)34-16-33-24)15-23(22)26(31)29-13-18-4-9-21(28)10-5-18/h2-12,22-23H,13-16H2,1H3,(H,29,31)
InChIKeyXYZAXQCUNARRLU-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.04
Rot. Bonds5

About 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 42680494) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID42680494
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C2CN(C(=O)c3ccc4c(c3)OCO4)CC2C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN2O4/c1-17-2-6-19(7-3-17)22-14-30(27(32)20-8-11-24-25(12-20)34-16-33-24)15-23(22)26(31)29-13-18-4-9-21(28)10-5-18/h2-12,22-23H,13-16H2,1H3,(H,29,31)
InChIKeyXYZAXQCUNARRLU-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164630799
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148733
1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide (CID 42680494) is 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide is Cc1ccc(C2CN(C(=O)c3ccc4c(c3)OCO4)CC2C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XYZAXQCUNARRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-17-2-6-19(7-3-17)22-14-30(27(32)20-8-11-24-25(12-20)34-16-33-24)15-23(22)26(31)29-13-18-4-9-21(28)10-5-18/h2-12,22-23H,13-16H2,1H3,(H,29,31).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.04, 5 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-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).