(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide

C18H22F6N4O3 — CID 87868820

IUPAC(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H22F6N4O3/c1-2-27(10-17(19,20)21)14(8-25)16(30)26-13-4-3-11(7-12(13)18(22,23)24)28-5-6-31-9-15(28)29/h3-4,7,14H,2,5-6,8-10,25H2,1H3,(H,26,30)/t14-/m0/s1
InChIKeyJOYKOEAELJWJBD-AWEZNQCLSA-N
MW456.39 g/mol
LogP2.22
Rot. Bonds7

About (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide

(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 87868820) has the molecular formula C18H22F6N4O3 and a molecular weight of 456.39 g/mol. Its IUPAC name is (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
PubChem CID87868820
Molecular FormulaC18H22F6N4O3
Molecular Weight456.39 g/mol
Exact Mass456.16
IUPAC Name(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H22F6N4O3/c1-2-27(10-17(19,20)21)14(8-25)16(30)26-13-4-3-11(7-12(13)18(22,23)24)28-5-6-31-9-15(28)29/h3-4,7,14H,2,5-6,8-10,25H2,1H3,(H,26,30)/t14-/m0/s1
InChIKeyJOYKOEAELJWJBD-AWEZNQCLSA-N
XLogP2.22
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91233938
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 90926805
(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868281
5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91141516
N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
CID 91506015
5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90920468
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
5-chloro-N-[(2S)-2-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 140517755
N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 91127323

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide (CID 87868820) is (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide is CCN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JOYKOEAELJWJBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F6N4O3/c1-2-27(10-17(19,20)21)14(8-25)16(30)26-13-4-3-11(7-12(13)18(22,23)24)28-5-6-31-9-15(28)29/h3-4,7,14H,2,5-6,8-10,25H2,1H3,(H,26,30)/t14-/m0/s1.
What are the key properties of (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide?
(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 456.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87868820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).