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

C27H26ClFN2O4 — CID 42681723

IUPAC1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H26ClFN2O4/c1-34-21-10-11-22(25(13-21)35-2)23-15-31(27(33)18-4-3-5-19(28)12-18)16-24(23)26(32)30-14-17-6-8-20(29)9-7-17/h3-13,23-24H,14-16H2,1-2H3,(H,30,32)
InChIKeyQQXDZAQFWDGSIJ-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.67
Rot. Bonds7

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

1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 42681723) has the molecular formula C27H26ClFN2O4 and a molecular weight of 496.97 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID42681723
Molecular FormulaC27H26ClFN2O4
Molecular Weight496.97 g/mol
Exact Mass496.16
IUPAC Name1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H26ClFN2O4/c1-34-21-10-11-22(25(13-21)35-2)23-15-31(27(33)18-4-3-5-19(28)12-18)16-24(23)26(32)30-14-17-6-8-20(29)9-7-17/h3-13,23-24H,14-16H2,1-2H3,(H,30,32)
InChIKeyQQXDZAQFWDGSIJ-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 42681210
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150036
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154279
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
(3R,4S)-1-(3-chlorobenzoyl)-N-cyclopropyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154199

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 42681723) is 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide is COc1ccc(C2CN(C(=O)c3cccc(Cl)c3)CC2C(=O)NCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is QQXDZAQFWDGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O4/c1-34-21-10-11-22(25(13-21)35-2)23-15-31(27(33)18-4-3-5-19(28)12-18)16-24(23)26(32)30-14-17-6-8-20(29)9-7-17/h3-13,23-24H,14-16H2,1-2H3,(H,30,32).
What are the key properties of 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide?
1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42681723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).