N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide

C15H14F2N4O3 — CID 137357178

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)n2ccnc2)c(F)c1
InChIInChI=1S/C15H14F2N4O3/c1-24-8-4-10(16)12(11(17)5-8)9-6-19-14(22)13(9)20-15(23)21-3-2-18-7-21/h2-5,7,9,13H,6H2,1H3,(H,19,22)(H,20,23)/t9-,13-/m0/s1
InChIKeyWHOPWHRJGRNPMY-ZANVPECISA-N
MW336.30 g/mol
LogP1.01
Rot. Bonds3

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide (PubChem CID 137357178) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide
PubChem CID137357178
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)n2ccnc2)c(F)c1
InChIInChI=1S/C15H14F2N4O3/c1-24-8-4-10(16)12(11(17)5-8)9-6-19-14(22)13(9)20-15(23)21-3-2-18-7-21/h2-5,7,9,13H,6H2,1H3,(H,19,22)(H,20,23)/t9-,13-/m0/s1
InChIKeyWHOPWHRJGRNPMY-ZANVPECISA-N
XLogP1.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide (CID 137357178) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)n2ccnc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide?
The InChIKey is WHOPWHRJGRNPMY-ZANVPECISA-N. The full InChI is InChI=1S/C15H14F2N4O3/c1-24-8-4-10(16)12(11(17)5-8)9-6-19-14(22)13(9)20-15(23)21-3-2-18-7-21/h2-5,7,9,13H,6H2,1H3,(H,19,22)(H,20,23)/t9-,13-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide has a molecular weight of 336.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]imidazole-1-carboxamide is sourced from PubChem (CID 137357178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).