(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

C18H20F6N4O5 — CID 87868846

IUPAC(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC(F)F
InChIInChI=1S/C18H20F6N4O5/c19-12(20)6-27(7-13(21)22)15(16(25)30)17(31)26-9-1-2-10(11(5-9)33-18(23)24)28-3-4-32-8-14(28)29/h1-2,5,12-13,15,18H,3-4,6-8H2,(H2,25,30)(H,26,31)/t15-/m0/s1
InChIKeyZXMJHLJGJAOUIZ-HNNXBMFYSA-N
MW486.37 g/mol
LogP1.28
Rot. Bonds11

About (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87868846) has the molecular formula C18H20F6N4O5 and a molecular weight of 486.37 g/mol. Its IUPAC name is (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87868846
Molecular FormulaC18H20F6N4O5
Molecular Weight486.37 g/mol
Exact Mass486.13
IUPAC Name(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC(F)F
InChIInChI=1S/C18H20F6N4O5/c19-12(20)6-27(7-13(21)22)15(16(25)30)17(31)26-9-1-2-10(11(5-9)33-18(23)24)28-3-4-32-8-14(28)29/h1-2,5,12-13,15,18H,3-4,6-8H2,(H2,25,30)(H,26,31)/t15-/m0/s1
InChIKeyZXMJHLJGJAOUIZ-HNNXBMFYSA-N
XLogP1.28
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(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'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91484024
4-[4-amino-2-(difluoromethoxy)phenyl]morpholin-3-one
CID 141122127
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91367306
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87868846) is (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is NC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC(F)F.
What is the InChIKey of (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is ZXMJHLJGJAOUIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F6N4O5/c19-12(20)6-27(7-13(21)22)15(16(25)30)17(31)26-9-1-2-10(11(5-9)33-18(23)24)28-3-4-32-8-14(28)29/h1-2,5,12-13,15,18H,3-4,6-8H2,(H2,25,30)(H,26,31)/t15-/m0/s1.
What are the key properties of (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 486.37 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87868846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).