2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide

C18H21FN4O3 — CID 167793237

IUPAC2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide
SMILESCCc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)c2nc[nH]c2C)C[C@H]1O
InChIInChI=1S/C18H21FN4O3/c1-3-11-12(5-4-6-13(11)19)17(25)22-14-7-23(8-15(14)24)18(26)16-10(2)20-9-21-16/h4-6,9,14-15,24H,3,7-8H2,1-2H3,(H,20,21)(H,22,25)/t14-,15-/m1/s1
InChIKeyOBBLBXAQLVVYSK-HUUCEWRRSA-N
MW360.39 g/mol
LogP1.03
Rot. Bonds4

About 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide

2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide (PubChem CID 167793237) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide
PubChem CID167793237
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide
SMILESCCc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)c2nc[nH]c2C)C[C@H]1O
InChIInChI=1S/C18H21FN4O3/c1-3-11-12(5-4-6-13(11)19)17(25)22-14-7-23(8-15(14)24)18(26)16-10(2)20-9-21-16/h4-6,9,14-15,24H,3,7-8H2,1-2H3,(H,20,21)(H,22,25)/t14-,15-/m1/s1
InChIKeyOBBLBXAQLVVYSK-HUUCEWRRSA-N
XLogP1.03
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide (CID 167793237) is 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide is CCc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)c2nc[nH]c2C)C[C@H]1O.
What is the InChIKey of 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide?
The InChIKey is OBBLBXAQLVVYSK-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-3-11-12(5-4-6-13(11)19)17(25)22-14-7-23(8-15(14)24)18(26)16-10(2)20-9-21-16/h4-6,9,14-15,24H,3,7-8H2,1-2H3,(H,20,21)(H,22,25)/t14-,15-/m1/s1.
What are the key properties of 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide?
2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide has a molecular weight of 360.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-fluoro-N-[(3R,4R)-4-hydroxy-1-(5-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 167793237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).