3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide

C22H25F2N3O3 — CID 10287820

IUPAC3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1
InChIInChI=1S/C22H25F2N3O3/c1-25-22(29)17-4-2-3-15(9-17)11-21(28)26-12-18-14-27(7-8-30-18)13-16-5-6-19(23)20(24)10-16/h2-6,9-10,18H,7-8,11-14H2,1H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeySGEHNFQYNUYOJM-SFHVURJKSA-N
MW417.46 g/mol
LogP1.88
Rot. Bonds7

About 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide

3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide (PubChem CID 10287820) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
PubChem CID10287820
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1
InChIInChI=1S/C22H25F2N3O3/c1-25-22(29)17-4-2-3-15(9-17)11-21(28)26-12-18-14-27(7-8-30-18)13-16-5-6-19(23)20(24)10-16/h2-6,9-10,18H,7-8,11-14H2,1H3,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKeySGEHNFQYNUYOJM-SFHVURJKSA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
CID 10195075
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 10287978
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038
4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
CID 67167812
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
CID 57450145
N-[(4-benzylmorpholin-2-yl)methyl]-3-(dimethylamino)benzamide
CID 78799093
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
1-[3-[[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]phenyl]ethanone
CID 29023713
3-(chloromethyl)-N-[(4-ethylmorpholin-2-yl)methyl]benzamide
CID 114399696

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide (CID 10287820) is 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide is CNC(=O)c1cccc(CC(=O)NC[C@H]2CN(Cc3ccc(F)c(F)c3)CCO2)c1.
What is the InChIKey of 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is SGEHNFQYNUYOJM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-25-22(29)17-4-2-3-15(9-17)11-21(28)26-12-18-14-27(7-8-30-18)13-16-5-6-19(23)20(24)10-16/h2-6,9-10,18H,7-8,11-14H2,1H3,(H,25,29)(H,26,28)/t18-/m0/s1.
What are the key properties of 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide?
3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 10287820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).