methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate

C19H22F6N2O5 — CID 11525705

IUPACmethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate
SMILESCOC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O5/c1-31-15(28)3-2-8-27(16(29)26-9-11-32-12-10-26)14-6-4-13(5-7-14)17(30,18(20,21)22)19(23,24)25/h4-7,30H,2-3,8-12H2,1H3
InChIKeyGEVYQENQORSCRX-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate

methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate (PubChem CID 11525705) has the molecular formula C19H22F6N2O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate
PubChem CID11525705
Molecular FormulaC19H22F6N2O5
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Namemethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate
SMILESCOC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O5/c1-31-15(28)3-2-8-27(16(29)26-9-11-32-12-10-26)14-6-4-13(5-7-14)17(30,18(20,21)22)19(23,24)25/h4-7,30H,2-3,8-12H2,1H3
InChIKeyGEVYQENQORSCRX-UHFFFAOYSA-N
XLogP3.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate with MolForge

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Related Compounds

5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid methylester
CID 10160614
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-hexylmorpholine-4-carboxamide
CID 10161428
{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid methyl ester
CID 10179150
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-pentylmorpholine-4-carboxamide
CID 10181847
5-((Morpholine-4-carbonyl)-(4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl)amino)pentanoic acid methyl ester
CID 10206413
N-(3-cyanopropyl)-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10225184
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-propylmorpholine-4-carboxamide
CID 10273201
N-butyl-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)morpholine-4-carboxamide
CID 10274153
N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-phenethylmorpholine-4-carboxamide
CID 10277212
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid
CID 10296234
5-{(Morpholine-4-carbonyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid
CID 10299006
3-{(Morpholine-4-carbonyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}propionic acid
CID 11626431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate?
The IUPAC name of methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate (CID 11525705) is methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate?
The canonical SMILES for methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate is COC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate?
The InChIKey is GEVYQENQORSCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O5/c1-31-15(28)3-2-8-27(16(29)26-9-11-32-12-10-26)14-6-4-13(5-7-14)17(30,18(20,21)22)19(23,24)25/h4-7,30H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate?
methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate has a molecular weight of 472.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]butanoate is sourced from PubChem (CID 11525705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).