N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide

C25H27F2N3O2 — CID 110130181

IUPACN-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide
SMILESCCN(C(=O)c1ccn(CC)n1)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H27F2N3O2/c1-3-29-11-9-23(28-29)25(31)30(4-2)20-10-12-32-24(16-20)22-8-6-5-7-21(22)17-13-18(26)15-19(27)14-17/h5-9,11,13-15,20,24H,3-4,10,12,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyPHNNXVXCZCHVEK-GBXCKJPGSA-N
MW439.51 g/mol
LogP5.23
Rot. Bonds6

About N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide

N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide (PubChem CID 110130181) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide
PubChem CID110130181
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC NameN-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide
SMILESCCN(C(=O)c1ccn(CC)n1)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H27F2N3O2/c1-3-29-11-9-23(28-29)25(31)30(4-2)20-10-12-32-24(16-20)22-8-6-5-7-21(22)17-13-18(26)15-19(27)14-17/h5-9,11,13-15,20,24H,3-4,10,12,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyPHNNXVXCZCHVEK-GBXCKJPGSA-N
XLogP5.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(2R,4S)-2-[4-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 110130135
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 166004552
N-cyclopropyl-1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-3-carboxamide
CID 50979828
N-cyclopentyl-1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 77091779
N-ethyl-N-(oxan-4-yl)-3-pyrazolo[1,5-a]pyridin-3-ylbenzamide
CID 122569865
4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
CID 110130622
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]morpholin-4-yl]-(1-ethylpyrazol-3-yl)methanone
CID 127248845
1-ethyl-N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)pyrazole-3-carboxamide
CID 138002257
N-ethyl-2-phenyl-N-[(2R,4S)-2-(3-pyrimidin-5-ylphenyl)oxan-4-yl]acetamide
CID 110130165
N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91912186
N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide
CID 110130625
4-ethyl-N-[2-(4-fluorophenyl)oxan-4-yl]-N-methylpyridine-2-carboxamide
CID 122141274

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide (CID 110130181) is N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide is CCN(C(=O)c1ccn(CC)n1)[C@H]1CCO[C@@H](c2ccccc2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide?
The InChIKey is PHNNXVXCZCHVEK-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-3-29-11-9-23(28-29)25(31)30(4-2)20-10-12-32-24(16-20)22-8-6-5-7-21(22)17-13-18(26)15-19(27)14-17/h5-9,11,13-15,20,24H,3-4,10,12,16H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide?
N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-[2-(3,5-difluorophenyl)phenyl]oxan-4-yl]-N,1-diethylpyrazole-3-carboxamide is sourced from PubChem (CID 110130181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).