(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide

C23H27FN2O4 — CID 93150566

IUPAC(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C23H27FN2O4/c1-14(2)25-22(27)20-13-26(23(28)15-5-7-16(24)8-6-15)12-19(20)18-11-17(29-3)9-10-21(18)30-4/h5-11,14,19-20H,12-13H2,1-4H3,(H,25,27)/t19-,20-/m0/s1
InChIKeySFCWGLNLJDVCTJ-PMACEKPBSA-N
MW414.48 g/mol
LogP3.22
Rot. Bonds6

About (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide

(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 93150566) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID93150566
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NC(C)C)c1
InChIInChI=1S/C23H27FN2O4/c1-14(2)25-22(27)20-13-26(23(28)15-5-7-16(24)8-6-15)12-19(20)18-11-17(29-3)9-10-21(18)30-4/h5-11,14,19-20H,12-13H2,1-4H3,(H,25,27)/t19-,20-/m0/s1
InChIKeySFCWGLNLJDVCTJ-PMACEKPBSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
(3R,4S)-1-benzoyl-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150584
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
1-(4-fluorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826294
1-(2,4-dichlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42826667
(3R,4S)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149849
(3S,4R)-1-(4-methoxybenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149850
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 42826669

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide (CID 93150566) is (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NC(C)C)c1.
What is the InChIKey of (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is SFCWGLNLJDVCTJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-14(2)25-22(27)20-13-26(23(28)15-5-7-16(24)8-6-15)12-19(20)18-11-17(29-3)9-10-21(18)30-4/h5-11,14,19-20H,12-13H2,1-4H3,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide?
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).