(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C17H23F3N4O3 — CID 87868730

IUPAC(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCCN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C17H23F3N4O3/c1-2-23(9-15(19)20)14(8-21)17(26)22-13-4-3-11(7-12(13)18)24-5-6-27-10-16(24)25/h3-4,7,14-15H,2,5-6,8-10,21H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyKMBCZCQGEKRRNZ-AWEZNQCLSA-N
MW388.39 g/mol
LogP1.04
Rot. Bonds8

About (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868730) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868730
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCCN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C17H23F3N4O3/c1-2-23(9-15(19)20)14(8-21)17(26)22-13-4-3-11(7-12(13)18)24-5-6-27-10-16(24)25/h3-4,7,14-15H,2,5-6,8-10,21H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyKMBCZCQGEKRRNZ-AWEZNQCLSA-N
XLogP1.04
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868391
(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 87868820
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869104
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91555445
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 90926805
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869015
[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 91539862
(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868772

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868730) is (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is CCN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.
What is the InChIKey of (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is KMBCZCQGEKRRNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-2-23(9-15(19)20)14(8-21)17(26)22-13-4-3-11(7-12(13)18)24-5-6-27-10-16(24)25/h3-4,7,14-15H,2,5-6,8-10,21H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 388.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).