4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

C25H31FN2O4 — CID 71956003

IUPAC4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H31FN2O4/c1-16(2)11-24(29)28-14-21(20-10-9-19(31-3)12-23(20)32-4)22(15-28)25(30)27-13-17-5-7-18(26)8-6-17/h5-10,12,16,21-22H,11,13-15H2,1-4H3,(H,27,30)
InChIKeyUVSFZJNALBGXEI-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.75
Rot. Bonds8

About 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 71956003) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID71956003
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H31FN2O4/c1-16(2)11-24(29)28-14-21(20-10-9-19(31-3)12-23(20)32-4)22(15-28)25(30)27-13-17-5-7-18(26)8-6-17/h5-10,12,16,21-22H,11,13-15H2,1-4H3,(H,27,30)
InChIKeyUVSFZJNALBGXEI-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681723
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 97479169
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
(3R,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93151892
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154020
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (CID 71956003) is 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is COc1ccc(C2CN(C(=O)CC(C)C)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is UVSFZJNALBGXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-16(2)11-24(29)28-14-21(20-10-9-19(31-3)12-23(20)32-4)22(15-28)25(30)27-13-17-5-7-18(26)8-6-17/h5-10,12,16,21-22H,11,13-15H2,1-4H3,(H,27,30).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71956003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).