N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide

C21H19F2N3O2 — CID 95254448

IUPACN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C21H19F2N3O2/c22-17-7-6-16(10-18(17)23)26-9-8-14(13-26)12-24-21(27)20-11-19(25-28-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,24,27)/t14-/m0/s1
InChIKeyDQQAZBXUCCGBBT-AWEZNQCLSA-N
MW383.40 g/mol
LogP3.88
Rot. Bonds5

About N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide (PubChem CID 95254448) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
PubChem CID95254448
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C21H19F2N3O2/c22-17-7-6-16(10-18(17)23)26-9-8-14(13-26)12-24-21(27)20-11-19(25-28-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,24,27)/t14-/m0/s1
InChIKeyDQQAZBXUCCGBBT-AWEZNQCLSA-N
XLogP3.88
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
CID 95586466
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86848786
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 97158872

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide (CID 95254448) is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide is O=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cc(-c2ccccc2)no1.
What is the InChIKey of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide?
The InChIKey is DQQAZBXUCCGBBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-17-7-6-16(10-18(17)23)26-9-8-14(13-26)12-24-21(27)20-11-19(25-28-20)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12-13H2,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide?
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95254448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).