(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide

C61H61F6N5O12S2 — CID 162164691

IUPAC(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.CS(=O)(=O)N(C[C@@H](C(=O)O)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H38F3N3O6S.C21H23F3N2O6S/c1-53(48,49)46(34-19-23-36(24-20-34)51-35-21-17-33(18-22-35)40(41,42)43)29-37(45-25-27-50-28-26-45)38(47)44-52-39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32;1-33(29,30)26(14-19(20(27)28)25-10-12-31-13-11-25)16-4-8-18(9-5-16)32-17-6-2-15(3-7-17)21(22,23)24/h2-24,37H,25-29H2,1H3,(H,44,47);2-9,19H,10-14H2,1H3,(H,27,28)/t37-;19-/m00/s1
InChIKeyZMYSDNFLXZFHNY-AHJIANGXSA-N
MW1234.30 g/mol
LogP10.05
Rot. Bonds21

About (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide

(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide (PubChem CID 162164691) has the molecular formula C61H61F6N5O12S2 and a molecular weight of 1234.30 g/mol. Its IUPAC name is (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide.

Molecular Properties

Compound Name(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide
PubChem CID162164691
Molecular FormulaC61H61F6N5O12S2
Molecular Weight1234.30 g/mol
Exact Mass1233.37
IUPAC Name(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide
SMILESCS(=O)(=O)N(C[C@@H](C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.CS(=O)(=O)N(C[C@@H](C(=O)O)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H38F3N3O6S.C21H23F3N2O6S/c1-53(48,49)46(34-19-23-36(24-20-34)51-35-21-17-33(18-22-35)40(41,42)43)29-37(45-25-27-50-28-26-45)38(47)44-52-39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32;1-33(29,30)26(14-19(20(27)28)25-10-12-31-13-11-25)16-4-8-18(9-5-16)32-17-6-2-15(3-7-17)21(22,23)24/h2-24,37H,25-29H2,1H3,(H,44,47);2-9,19H,10-14H2,1H3,(H,27,28)/t37-;19-/m00/s1
InChIKeyZMYSDNFLXZFHNY-AHJIANGXSA-N
XLogP10.05
TPSA193.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.30
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide with MolForge

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Related Compounds

(2S)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-piperidin-1-ylpropanamide
CID 71104007
(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
CID 71104008
(2S)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
CID 69317739
(2S)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
CID 69323155
(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
CID 24952678
N-(2-morpholin-4-yl-2-oxoethyl)-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50944502
N-hydroxy-3-[4-(4-methylpent-1-ynyl)-N-methylsulfonylanilino]-2-morpholin-4-ylpropanamide
CID 59704817
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 30169097
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6494069
N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1076298
2-[N-(4-phenoxyphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 166987972
(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide
CID 143656789

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide?
The IUPAC name of (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide (CID 162164691) is (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide.
What is the SMILES notation for (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide?
The canonical SMILES for (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide is CS(=O)(=O)N(C[C@@H](C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.CS(=O)(=O)N(C[C@@H](C(=O)O)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide?
The InChIKey is ZMYSDNFLXZFHNY-AHJIANGXSA-N. The full InChI is InChI=1S/C40H38F3N3O6S.C21H23F3N2O6S/c1-53(48,49)46(34-19-23-36(24-20-34)51-35-21-17-33(18-22-35)40(41,42)43)29-37(45-25-27-50-28-26-45)38(47)44-52-39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32;1-33(29,30)26(14-19(20(27)28)25-10-12-31-13-11-25)16-4-8-18(9-5-16)32-17-6-2-15(3-7-17)21(22,23)24/h2-24,37H,25-29H2,1H3,(H,44,47);2-9,19H,10-14H2,1H3,(H,27,28)/t37-;19-/m00/s1.
What are the key properties of (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide?
(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide has a molecular weight of 1234.30 g/mol, XLogP of 10.05, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-ylpropanoic acid;(2S)-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-morpholin-4-yl-N-trityloxypropanamide is sourced from PubChem (CID 162164691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).