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

C16H20F3N5O4 — CID 87868308

IUPAC(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C16H20F3N5O4/c17-10-5-9(1-2-12(10)24-3-4-28-8-14(24)25)22-15(26)11(6-20)23-16(27)21-7-13(18)19/h1-2,5,11,13H,3-4,6-8,20H2,(H,22,26)(H2,21,23,27)/t11-/m0/s1
InChIKeyLCVQDBFVBZOYTB-NSHDSACASA-N
MW403.36 g/mol
LogP0.02
Rot. Bonds7

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

(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868308) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868308
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC Name(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C16H20F3N5O4/c17-10-5-9(1-2-12(10)24-3-4-28-8-14(24)25)22-15(26)11(6-20)23-16(27)21-7-13(18)19/h1-2,5,11,13H,3-4,6-8,20H2,(H,22,26)(H2,21,23,27)/t11-/m0/s1
InChIKeyLCVQDBFVBZOYTB-NSHDSACASA-N
XLogP0.02
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868894
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90763906
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
(2R)-2-(2,2-difluoroethylcarbamoylamino)-N'-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868772
(2S)-2-[2,2-difluoroethyl(2,2-dimethylpropyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869030
N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91310027
5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90765807
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
CID 91608656

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868308) is (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@H](NC(=O)NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.
What is the InChIKey of (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is LCVQDBFVBZOYTB-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N5O4/c17-10-5-9(1-2-12(10)24-3-4-28-8-14(24)25)22-15(26)11(6-20)23-16(27)21-7-13(18)19/h1-2,5,11,13H,3-4,6-8,20H2,(H,22,26)(H2,21,23,27)/t11-/m0/s1.
What are the key properties of (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 403.36 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).