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

C17H22F4N4O3 — CID 87868575

IUPAC(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1
InChIInChI=1S/C17H22F4N4O3/c1-24(8-14(18)19)13(7-22)17(27)23-10-2-3-12(11(6-10)16(20)21)25-4-5-28-9-15(25)26/h2-3,6,13-14,16H,4-5,7-9,22H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyNTSXGBRWUUGSQR-ZDUSSCGKSA-N
MW406.38 g/mol
LogP1.45
Rot. Bonds8

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

(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868575) has the molecular formula C17H22F4N4O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868575
Molecular FormulaC17H22F4N4O3
Molecular Weight406.38 g/mol
Exact Mass406.16
IUPAC Name(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1
InChIInChI=1S/C17H22F4N4O3/c1-24(8-14(18)19)13(7-22)17(27)23-10-2-3-12(11(6-10)16(20)21)25-4-5-28-9-15(25)26/h2-3,6,13-14,16H,4-5,7-9,22H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyNTSXGBRWUUGSQR-ZDUSSCGKSA-N
XLogP1.45
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90773431
[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]azanide
CID 159790402
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
(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-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
(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-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868575) is (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is CN(CC(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1.
What is the InChIKey of (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is NTSXGBRWUUGSQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F4N4O3/c1-24(8-14(18)19)13(7-22)17(27)23-10-2-3-12(11(6-10)16(20)21)25-4-5-28-9-15(25)26/h2-3,6,13-14,16H,4-5,7-9,22H2,1H3,(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 406.38 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).