(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide

C23H27FN2O3 — CID 93149659

IUPAC(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27FN2O3/c1-16-4-6-17(7-5-16)20-14-26(23(28)18-8-10-19(24)11-9-18)15-21(20)22(27)25-12-3-13-29-2/h4-11,20-21H,3,12-15H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyXHERSYDPKWEGSI-SFTDATJTSA-N
MW398.48 g/mol
LogP3.14
Rot. Bonds7

About (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide

(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149659) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID93149659
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H27FN2O3/c1-16-4-6-17(7-5-16)20-14-26(23(28)18-8-10-19(24)11-9-18)15-21(20)22(27)25-12-3-13-29-2/h4-11,20-21H,3,12-15H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyXHERSYDPKWEGSI-SFTDATJTSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680230
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
(3R,4R)-1-N-ethyl-3-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150296
(3S,4S)-N-(3-methoxypropyl)-4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93149666
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 97479027
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148505
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide (CID 93149659) is (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XHERSYDPKWEGSI-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-4-6-17(7-5-16)20-14-26(23(28)18-8-10-19(24)11-9-18)15-21(20)22(27)25-12-3-13-29-2/h4-11,20-21H,3,12-15H2,1-2H3,(H,25,27)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).