(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

C16H19F3N4O4 — CID 87869026

IUPAC(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESCN(CC(F)F)[C@H](C(N)=O)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C16H19F3N4O4/c1-22(7-12(18)19)14(15(20)25)16(26)21-9-2-3-11(10(17)6-9)23-4-5-27-8-13(23)24/h2-3,6,12,14H,4-5,7-8H2,1H3,(H2,20,25)(H,21,26)/t14-/m1/s1
InChIKeyUDZBQPFAUUWCCX-CQSZACIVSA-N
MW388.35 g/mol
LogP0.18
Rot. Bonds7

About (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87869026) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87869026
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESCN(CC(F)F)[C@H](C(N)=O)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C16H19F3N4O4/c1-22(7-12(18)19)14(15(20)25)16(26)21-9-2-3-11(10(17)6-9)23-4-5-27-8-13(23)24/h2-3,6,12,14H,4-5,7-8H2,1H3,(H2,20,25)(H,21,26)/t14-/m1/s1
InChIKeyUDZBQPFAUUWCCX-CQSZACIVSA-N
XLogP0.18
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2,2-difluoroethyl(2,2-dimethylpropyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869030
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868308
5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 90718637
5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90870768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87869026) is (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is CN(CC(F)F)[C@H](C(N)=O)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.
What is the InChIKey of (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is UDZBQPFAUUWCCX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c1-22(7-12(18)19)14(15(20)25)16(26)21-9-2-3-11(10(17)6-9)23-4-5-27-8-13(23)24/h2-3,6,12,14H,4-5,7-8H2,1H3,(H2,20,25)(H,21,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 388.35 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87869026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).