2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C21H22F2N2O — CID 8638393

IUPAC2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESC[C@@H](NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N2O/c1-15(18-7-8-19(22)20(23)13-18)24-14-21(26)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15,24H,10-12,14H2,1H3/t15-/m1/s1
InChIKeyAOHJHUBNGFEXML-OAHLLOKOSA-N
MW356.42 g/mol
LogP3.93
Rot. Bonds5

About 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8638393) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8638393
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESC[C@@H](NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N2O/c1-15(18-7-8-19(22)20(23)13-18)24-14-21(26)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15,24H,10-12,14H2,1H3/t15-/m1/s1
InChIKeyAOHJHUBNGFEXML-OAHLLOKOSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8599291
2-(2-methoxyethylamino)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 78912525
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8637979
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
N-[2-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 166196938
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
CID 9203305
N-(1-benzylpiperidin-4-yl)-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8639280
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,5-dichlorobenzoate
CID 9203021
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9376746
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81365567

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8638393) is 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is C[C@@H](NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is AOHJHUBNGFEXML-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-15(18-7-8-19(22)20(23)13-18)24-14-21(26)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15,24H,10-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 356.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8638393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).