(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide

C17H22F3N3O3 — CID 120925553

IUPAC(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)[C@H]2NCCO[C@@H]2C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O3/c1-3-23(16(25)17(18,19)20)10-12-5-4-6-13(9-12)22-15(24)14-11(2)26-8-7-21-14/h4-6,9,11,14,21H,3,7-8,10H2,1-2H3,(H,22,24)/t11-,14+/m1/s1
InChIKeySAKCMRVRXSTGAE-RISCZKNCSA-N
MW373.38 g/mol
LogP1.91
Rot. Bonds5

About (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide (PubChem CID 120925553) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
PubChem CID120925553
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)[C@H]2NCCO[C@@H]2C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O3/c1-3-23(16(25)17(18,19)20)10-12-5-4-6-13(9-12)22-15(24)14-11(2)26-8-7-21-14/h4-6,9,11,14,21H,3,7-8,10H2,1-2H3,(H,22,24)/t11-,14+/m1/s1
InChIKeySAKCMRVRXSTGAE-RISCZKNCSA-N
XLogP1.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55674063
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119732670
(2R,3S)-N-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-methylmorpholine-3-carboxamide
CID 120922885
(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120925437
(2R,3S)-2-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939995
(2R,3S)-2-methyl-N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120921232
(2R,3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120925527
(2R,3S)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939329
(2R,3S)-2-methyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120940530
3-amino-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119732638

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide (CID 120925553) is (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide is CCN(Cc1cccc(NC(=O)[C@H]2NCCO[C@@H]2C)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide?
The InChIKey is SAKCMRVRXSTGAE-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-3-23(16(25)17(18,19)20)10-12-5-4-6-13(9-12)22-15(24)14-11(2)26-8-7-21-14/h4-6,9,11,14,21H,3,7-8,10H2,1-2H3,(H,22,24)/t11-,14+/m1/s1.
What are the key properties of (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120925553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).