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

C24H29FN2O5 — CID 93154282

IUPAC(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C24H29FN2O5/c1-30-12-4-11-26-23(28)21-15-27(24(29)16-5-7-17(25)8-6-16)14-20(21)19-10-9-18(31-2)13-22(19)32-3/h5-10,13,20-21H,4,11-12,14-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyVUDOGDPFYJUUCU-LEWJYISDSA-N
MW444.50 g/mol
LogP2.85
Rot. Bonds9

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

(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (PubChem CID 93154282) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
PubChem CID93154282
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C24H29FN2O5/c1-30-12-4-11-26-23(28)21-15-27(24(29)16-5-7-17(25)8-6-16)14-20(21)19-10-9-18(31-2)13-22(19)32-3/h5-10,13,20-21H,4,11-12,14-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyVUDOGDPFYJUUCU-LEWJYISDSA-N
XLogP2.85
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787
(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 93154507
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (CID 93154282) is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is VUDOGDPFYJUUCU-LEWJYISDSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-30-12-4-11-26-23(28)21-15-27(24(29)16-5-7-17(25)8-6-16)14-20(21)19-10-9-18(31-2)13-22(19)32-3/h5-10,13,20-21H,4,11-12,14-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).