tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide

C44H63ClF5N7O13S — CID 167685956

IUPACtert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCOC(CO)C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1.Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3CNCCO3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1
InChIInChI=1S/C23H23ClF5N5O3.C11H21NO6S.C10H19NO4/c1-12-7-13(23(27,28)29)8-18(31-12)34-17(11-33(22(34)36)10-14-9-30-5-6-37-14)21(35)32(2)16-4-3-15(25)19(24)20(16)26;1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h3-4,7-8,14,17,30H,5-6,9-11H2,1-2H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t14?,17-;;/m0../s1
InChIKeyWFIVVIBOXKSVRV-AXFYWABCSA-N
MW1060.53 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide

tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide (PubChem CID 167685956) has the molecular formula C44H63ClF5N7O13S and a molecular weight of 1060.53 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide
PubChem CID167685956
Molecular FormulaC44H63ClF5N7O13S
Molecular Weight1060.53 g/mol
Exact Mass1059.38
IUPAC Nametert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCOC(CO)C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1.Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3CNCCO3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1
InChIInChI=1S/C23H23ClF5N5O3.C11H21NO6S.C10H19NO4/c1-12-7-13(23(27,28)29)8-18(31-12)34-17(11-33(22(34)36)10-14-9-30-5-6-37-14)21(35)32(2)16-4-3-15(25)19(24)20(16)26;1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h3-4,7-8,14,17,30H,5-6,9-11H2,1-2H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t14?,17-;;/m0../s1
InChIKeyWFIVVIBOXKSVRV-AXFYWABCSA-N
XLogP4.82
TPSA219.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 165157834
(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxypropyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 156637437
(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080945
1-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 176826369
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-oxoimidazolidine-1-carboxylate
CID 168966846
(4S)-N-(3-chloro-4-fluorophenyl)-1-[2-(dimethylsulfamoyl)ethyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide;(4S)-N-(3-chloro-4-fluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 167674838
(4S)-N-(3-chloro-4-fluorophenyl)-1-[3-(dimethylamino)propyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080939
tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
CID 170257892
(4S)-1-tert-butyl-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]imidazolidine-4-carboxamide
CID 168966897
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
3-[6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethylselanyl)quinolin-2-yl]propanoic acid
CID 174051016
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide (CID 167685956) is tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide is CC(C)(C)OC(=O)N1CCOC(CO)C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1.Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3CNCCO3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide?
The InChIKey is WFIVVIBOXKSVRV-AXFYWABCSA-N. The full InChI is InChI=1S/C23H23ClF5N5O3.C11H21NO6S.C10H19NO4/c1-12-7-13(23(27,28)29)8-18(31-12)34-17(11-33(22(34)36)10-14-9-30-5-6-37-14)21(35)32(2)16-4-3-15(25)19(24)20(16)26;1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h3-4,7-8,14,17,30H,5-6,9-11H2,1-2H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t14?,17-;;/m0../s1.
What are the key properties of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide?
tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide has a molecular weight of 1060.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1-(morpholin-2-ylmethyl)-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 167685956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).