(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H26FN3O2 — CID 92592440

IUPAC(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C26H26FN3O2/c1-2-29-25(32)26(12-15-30(18-26)24(31)22-8-3-4-9-23(22)27)17-19-6-5-7-21(16-19)20-10-13-28-14-11-20/h3-11,13-14,16H,2,12,15,17-18H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyGGELHSYOEDEBJD-SANMLTNESA-N
MW431.51 g/mol
LogP4.10
Rot. Bonds6

About (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592440) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592440
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C26H26FN3O2/c1-2-29-25(32)26(12-15-30(18-26)24(31)22-8-3-4-9-23(22)27)17-19-6-5-7-21(16-19)20-10-13-28-14-11-20/h3-11,13-14,16H,2,12,15,17-18H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyGGELHSYOEDEBJD-SANMLTNESA-N
XLogP4.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592379
N-ethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229647
(3R)-N-ethyl-3-[[3-(3-fluorophenyl)phenyl]methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 92592125
(3S)-N-ethyl-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592375
N-ethyl-1-(pyrazine-2-carbonyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083881
(3R)-1-butanoyl-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586394
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584975

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592440) is (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is GGELHSYOEDEBJD-SANMLTNESA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-2-29-25(32)26(12-15-30(18-26)24(31)22-8-3-4-9-23(22)27)17-19-6-5-7-21(16-19)20-10-13-28-14-11-20/h3-11,13-14,16H,2,12,15,17-18H2,1H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).