(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide

C16H19F5N4O3 — CID 87868894

IUPAC(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESNC[C@@H](NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F5N4O3/c17-13(18)7-23-11(6-22)15(27)24-9-1-2-12(10(5-9)16(19,20)21)25-3-4-28-8-14(25)26/h1-2,5,11,13,23H,3-4,6-8,22H2,(H,24,27)/t11-/m1/s1
InChIKeyRGULGRBKGDVFCF-LLVKDONJSA-N
MW410.34 g/mol
LogP1.19
Rot. Bonds7

About (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide

(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 87868894) has the molecular formula C16H19F5N4O3 and a molecular weight of 410.34 g/mol. Its IUPAC name is (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
PubChem CID87868894
Molecular FormulaC16H19F5N4O3
Molecular Weight410.34 g/mol
Exact Mass410.14
IUPAC Name(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESNC[C@@H](NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F5N4O3/c17-13(18)7-23-11(6-22)15(27)24-9-1-2-12(10(5-9)16(19,20)21)25-3-4-28-8-14(25)26/h1-2,5,11,13,23H,3-4,6-8,22H2,(H,24,27)/t11-/m1/s1
InChIKeyRGULGRBKGDVFCF-LLVKDONJSA-N
XLogP1.19
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868308
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(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-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91196594
5-chloro-N-[(2R)-2-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91049364
5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91198518
5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 140517707
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
5-chloro-N-[(2R)-2-[cyclobutylmethyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91002271
2-(1-aminoisoquinolin-7-yl)oxy-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]pentanamide
CID 67267856
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91557206

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide (CID 87868894) is (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide is NC[C@@H](NCC(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RGULGRBKGDVFCF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F5N4O3/c17-13(18)7-23-11(6-22)15(27)24-9-1-2-12(10(5-9)16(19,20)21)25-3-4-28-8-14(25)26/h1-2,5,11,13,23H,3-4,6-8,22H2,(H,24,27)/t11-/m1/s1.
What are the key properties of (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87868894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).