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

C16H18F3N5O5 — CID 87868772

IUPAC(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C16H18F3N5O5/c17-9-5-8(24-3-4-29-7-12(24)25)1-2-10(9)22-15(27)13(14(20)26)23-16(28)21-6-11(18)19/h1-2,5,11,13H,3-4,6-7H2,(H2,20,26)(H,22,27)(H2,21,23,28)/t13-/m1/s1
InChIKeyJYOAIYSUOKXGKB-CYBMUJFWSA-N
MW417.34 g/mol
LogP-0.45
Rot. Bonds7

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

(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87868772) has the molecular formula C16H18F3N5O5 and a molecular weight of 417.34 g/mol. Its IUPAC name is (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87868772
Molecular FormulaC16H18F3N5O5
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
InChIInChI=1S/C16H18F3N5O5/c17-9-5-8(24-3-4-29-7-12(24)25)1-2-10(9)22-15(27)13(14(20)26)23-16(28)21-6-11(18)19/h1-2,5,11,13H,3-4,6-7H2,(H2,20,26)(H,22,27)(H2,21,23,28)/t13-/m1/s1
InChIKeyJYOAIYSUOKXGKB-CYBMUJFWSA-N
XLogP-0.45
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 91539862
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868308
5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91221559
5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91088097
(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869027
5-chloro-N-[(2S)-2-(cyclobutylcarbamoylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91056082
N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91506015
5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517756
N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 90934842
5-chloro-N-[(2R)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517740
5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91542144

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87868772) is (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is NC(=O)[C@@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.
What is the InChIKey of (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is JYOAIYSUOKXGKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N5O5/c17-9-5-8(24-3-4-29-7-12(24)25)1-2-10(9)22-15(27)13(14(20)26)23-16(28)21-6-11(18)19/h1-2,5,11,13H,3-4,6-7H2,(H2,20,26)(H,22,27)(H2,21,23,28)/t13-/m1/s1.
What are the key properties of (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 417.34 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87868772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).