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

C19H22F4N4O4 — CID 87869027

IUPAC(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)C1CC1
InChIInChI=1S/C19H22F4N4O4/c20-14(21)8-27(10-1-2-10)16(18(24)29)19(30)25-13-4-3-11(7-12(13)17(22)23)26-5-6-31-9-15(26)28/h3-4,7,10,14,16-17H,1-2,5-6,8-9H2,(H2,24,29)(H,25,30)/t16-/m1/s1
InChIKeyOIVNVVGVHZIEAA-MRXNPFEDSA-N
MW446.40 g/mol
LogP1.51
Rot. Bonds9

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

(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87869027) has the molecular formula C19H22F4N4O4 and a molecular weight of 446.40 g/mol. Its IUPAC name is (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87869027
Molecular FormulaC19H22F4N4O4
Molecular Weight446.40 g/mol
Exact Mass446.16
IUPAC Name(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)C1CC1
InChIInChI=1S/C19H22F4N4O4/c20-14(21)8-27(10-1-2-10)16(18(24)29)19(30)25-13-4-3-11(7-12(13)17(22)23)26-5-6-31-9-15(26)28/h3-4,7,10,14,16-17H,1-2,5-6,8-9H2,(H2,24,29)(H,25,30)/t16-/m1/s1
InChIKeyOIVNVVGVHZIEAA-MRXNPFEDSA-N
XLogP1.51
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 51.51
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

(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868391
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869015
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91384025
5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90861723
5-chloro-N-[(2R)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91106210
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 90876517
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87869027) is (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is NC(=O)[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)C1CC1.
What is the InChIKey of (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is OIVNVVGVHZIEAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22F4N4O4/c20-14(21)8-27(10-1-2-10)16(18(24)29)19(30)25-13-4-3-11(7-12(13)17(22)23)26-5-6-31-9-15(26)28/h3-4,7,10,14,16-17H,1-2,5-6,8-9H2,(H2,24,29)(H,25,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 446.40 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87869027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).