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

C23H27FN2O5 — CID 93154069

IUPAC(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)20-14-26(23(28)15-4-6-16(24)7-5-15)13-19(20)18-9-8-17(30-2)12-21(18)31-3/h4-9,12,19-20H,10-11,13-14H2,1-3H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyFDAWHKSQEZPBFU-PMACEKPBSA-N
MW430.48 g/mol
LogP2.46
Rot. Bonds8

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

(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93154069) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93154069
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)20-14-26(23(28)15-4-6-16(24)7-5-15)13-19(20)18-9-8-17(30-2)12-21(18)31-3/h4-9,12,19-20H,10-11,13-14H2,1-3H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyFDAWHKSQEZPBFU-PMACEKPBSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.46
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

(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(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
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
N-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42681947
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 93154069) is (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is FDAWHKSQEZPBFU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)20-14-26(23(28)15-4-6-16(24)7-5-15)13-19(20)18-9-8-17(30-2)12-21(18)31-3/h4-9,12,19-20H,10-11,13-14H2,1-3H3,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).