(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C18H21F7N4O3 — CID 87868391

IUPAC(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)CC(F)(F)F
InChIInChI=1S/C18H21F7N4O3/c19-14(20)7-28(9-18(23,24)25)13(6-26)17(31)27-12-2-1-10(5-11(12)16(21)22)29-3-4-32-8-15(29)30/h1-2,5,13-14,16H,3-4,6-9,26H2,(H,27,31)/t13-/m1/s1
InChIKeyGXGACQRAIJHXFN-CYBMUJFWSA-N
MW474.38 g/mol
LogP2.38
Rot. Bonds9

About (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868391) has the molecular formula C18H21F7N4O3 and a molecular weight of 474.38 g/mol. Its IUPAC name is (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868391
Molecular FormulaC18H21F7N4O3
Molecular Weight474.38 g/mol
Exact Mass474.15
IUPAC Name(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)CC(F)(F)F
InChIInChI=1S/C18H21F7N4O3/c19-14(20)7-28(9-18(23,24)25)13(6-26)17(31)27-12-2-1-10(5-11(12)16(21)22)29-3-4-32-8-15(29)30/h1-2,5,13-14,16H,3-4,6-9,26H2,(H,27,31)/t13-/m1/s1
InChIKeyGXGACQRAIJHXFN-CYBMUJFWSA-N
XLogP2.38
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 87868820
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 90940476
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869027
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869104
5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 91391833
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869015
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
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-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91384025
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868391) is (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)F)CC(F)(F)F.
What is the InChIKey of (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is GXGACQRAIJHXFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F7N4O3/c19-14(20)7-28(9-18(23,24)25)13(6-26)17(31)27-12-2-1-10(5-11(12)16(21)22)29-3-4-32-8-15(29)30/h1-2,5,13-14,16H,3-4,6-9,26H2,(H,27,31)/t13-/m1/s1.
What are the key properties of (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 474.38 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).