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

C17H17F7N4O4 — CID 87868468

IUPAC(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H17F7N4O4/c18-10-5-9(1-2-11(10)28-3-4-32-6-12(28)29)26-15(31)13(14(25)30)27(7-16(19,20)21)8-17(22,23)24/h1-2,5,13H,3-4,6-8H2,(H2,25,30)(H,26,31)/t13-/m0/s1
InChIKeyOJKDJQPDKLMISA-ZDUSSCGKSA-N
MW474.33 g/mol
LogP1.41
Rot. Bonds7

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

(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87868468) has the molecular formula C17H17F7N4O4 and a molecular weight of 474.33 g/mol. Its IUPAC name is (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87868468
Molecular FormulaC17H17F7N4O4
Molecular Weight474.33 g/mol
Exact Mass474.11
IUPAC Name(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H17F7N4O4/c18-10-5-9(1-2-11(10)28-3-4-32-6-12(28)29)26-15(31)13(14(25)30)27(7-16(19,20)21)8-17(22,23)24/h1-2,5,13H,3-4,6-8H2,(H2,25,30)(H,26,31)/t13-/m0/s1
InChIKeyOJKDJQPDKLMISA-ZDUSSCGKSA-N
XLogP1.41
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 51.41
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'-[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-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(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-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90745159
(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868281
(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-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868308
5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91591332
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)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87868468) is (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is NC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is OJKDJQPDKLMISA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17F7N4O4/c18-10-5-9(1-2-11(10)28-3-4-32-6-12(28)29)26-15(31)13(14(25)30)27(7-16(19,20)21)8-17(22,23)24/h1-2,5,13H,3-4,6-8H2,(H2,25,30)(H,26,31)/t13-/m0/s1.
What are the key properties of (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 474.33 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87868468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).