(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide

C27H27FN2O4 — CID 93150521

IUPAC(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H27FN2O4/c1-33-21-12-13-25(34-2)22(14-21)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyUGZUNXBCUHIQAC-BJKOFHAPSA-N
MW462.52 g/mol
LogP4.02
Rot. Bonds7

About (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150521) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150521
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C27H27FN2O4/c1-33-21-12-13-25(34-2)22(14-21)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyUGZUNXBCUHIQAC-BJKOFHAPSA-N
XLogP4.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
(3R,4R)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151893
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150987
(3R,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150989
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide (CID 93150521) is (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCc2ccccc2)c1.
What is the InChIKey of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is UGZUNXBCUHIQAC-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-33-21-12-13-25(34-2)22(14-21)23-16-30(27(32)19-8-10-20(28)11-9-19)17-24(23)26(31)29-15-18-6-4-3-5-7-18/h3-14,23-24H,15-17H2,1-2H3,(H,29,31)/t23-,24+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).