tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate

C45H54ClF3N4O8 — CID 158002352

IUPACtert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C24H27ClF3NO4.C21H27N3O4/c1-23(2,3)33-22(30)10-11-29-12-13-31-21(15-29)16-4-6-17(7-5-16)32-18-8-9-20(25)19(14-18)24(26,27)28;1-21(2,3)28-19(25)9-12-24-13-14-26-18(15-24)16-5-7-17(8-6-16)27-20-22-10-4-11-23-20/h4-9,14,21H,10-13,15H2,1-3H3;4-8,10-11,18H,9,12-15H2,1-3H3
InChIKeyFDWQJGZEIQIIGP-UHFFFAOYSA-N
MW871.39 g/mol
LogP9.63
Rot. Bonds12

About tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate (PubChem CID 158002352) has the molecular formula C45H54ClF3N4O8 and a molecular weight of 871.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
PubChem CID158002352
Molecular FormulaC45H54ClF3N4O8
Molecular Weight871.39 g/mol
Exact Mass870.36
IUPAC Nametert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ncccn3)cc2)C1
InChIInChI=1S/C24H27ClF3NO4.C21H27N3O4/c1-23(2,3)33-22(30)10-11-29-12-13-31-21(15-29)16-4-6-17(7-5-16)32-18-8-9-20(25)19(14-18)24(26,27)28;1-21(2,3)28-19(25)9-12-24-13-14-26-18(15-24)16-5-7-17(8-6-16)27-20-22-10-4-11-23-20/h4-9,14,21H,10-13,15H2,1-3H3;4-8,10-11,18H,9,12-15H2,1-3H3
InChIKeyFDWQJGZEIQIIGP-UHFFFAOYSA-N
XLogP9.63
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.39
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate 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

3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
tert-butyl 3-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]morpholin-4-yl]propanoate
CID 66656071
tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
CID 66654329
tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
CID 67031689
tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
CID 157475492
tert-butyl 3-[2-[4-[(2-benzyl-1,3-dioxol-4-yl)oxy]phenyl]morpholin-4-yl]propanoate
CID 66656072
3-[2-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoyl chloride
CID 142766039
3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149
(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate
CID 88867895
N-tert-butyl-3-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide
CID 95175762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate (CID 158002352) is tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ncccn3)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate?
The InChIKey is FDWQJGZEIQIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO4.C21H27N3O4/c1-23(2,3)33-22(30)10-11-29-12-13-31-21(15-29)16-4-6-17(7-5-16)32-18-8-9-20(25)19(14-18)24(26,27)28;1-21(2,3)28-19(25)9-12-24-13-14-26-18(15-24)16-5-7-17(8-6-16)27-20-22-10-4-11-23-20/h4-9,14,21H,10-13,15H2,1-3H3;4-8,10-11,18H,9,12-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate has a molecular weight of 871.39 g/mol, XLogP of 9.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate is sourced from PubChem (CID 158002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).